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Home> Encyclopedia >   /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Basic Organic Chemicals
128270-60-0 structure

Bivalirudin

CAS No.:128270-60-0
Molecular Weight:2180.317
Molecular Formula:C98H138N24O33 (isomer)
1. Names and Identifiers
1.1 Synonyms

(+)-2,6-bis[(4r)-4-phenyl-2-oxazolin-2-yl]pyridine (r,r)-2,6-bis(4,5-dihydro-4-phenyl-2-oxazolyl)pyridine (r,r)-2,6-bis(4-phenyl-2-oxazolinyl)pyridine 126:PN: WO2004076484 PAGE: 31 claimed protein 8-methoxy-naphtho[2,3-b]thiophen-4,9-quinone AN-7543 angiomax angiomax (tn) BC657176 bg 8967 BG 8967, Hirulog, Hirulog I bg8967 bg-8967 BITTERMELONP.E BIVALIRUDIN bivalirudin [usan:ban:inn] Bivalirudin Acetate bivalirudin trifluoroacetate Bivalirudin, TFA bivalirudina BivalirudinBG 8967, Hirulog, Hirulog I bivalirudine bivalirudinum c9h11no.c2h6.ch4 CHEBI:59173 D03ZVY D09FGS D09HVL D0F4HO DB00006 d-phenylalanyl-l-prolyl-l-arginyl-l-prolylglycylglycylglycylglycyl-l-asparaginylglycyl-l-alpha-aspartyl-l-phenylalanyl-l-alpha-glutamyl-l-alpha-glutamyl-l-isoleucyl-l-prolyl-l-alpha-glutamyl-l-alpha-glutamyl-l-tyrosyl-l-leucine DPHE-PRO-ARG-PRO-GLY-GLY-GLY-GLY-ASN-GLY-ASP-PHE-GLU-GLU-LLE-PRO-GLU-GLU-TYR-LEU EBD32115 gtpl6470 H-D-Phe-Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-OH H-D-Phe-Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-OH trifluoroacetate salt hirulog Hirulog 1 hirulog-1 HS-2004 Human Bivalirudin l-leucine, d-phenylalanyl-l-prolyl-l-arginyl-l-prolylglycylglycylglycylglycyl-l-asparaginylglycyl-l-alpha-aspartyl-l-phenylalanyl-l-alpha-glutamyl-l-alpha-glutamyl-l-isoleucyl-l-prolyl-l-alpha-glutamyl-l-alpha-glutamyl-l-tyrosyl- L-Leucine,D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-a-aspartyl-L-phenylalanyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-prolyl-L-a-glutamyl-L-a-glutamyl-L-tyrosyl- LS-172701 phe-pro-arg-pro-(gly)4 desulfato-tyr63'-hirugen phe-pro-arg-pro-(gly)4-asn-gly-asp-phe-glu-glu-ile-pro-glu-glu-tyr-leu phe-pro-arg-pro-(gly)4-desulfohirudin-(53-64) SCHEMBL25739 the medicines company brand of bivalirudin

1.2 Inchi
InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
1.3 InChkey
OIRCOABEOLEUMC-GEJPAHFPSA-N
1.4 Canonical Smiles
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N
1.5 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC
(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC
(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@
H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=
C6)N
2. 3D Conformer
3. Properties
3.1 Appearance
white to off-white powder
3.2 Density
1.52
3.3 Refractive Index
1.675
3.4 HS Code
2942000000
4. Safety and Handling
4.1 Specification

The CAS Register Number of Bivalirudin is 128270-60-0.The chemical synonyms of Bivalirudin (CAS NO.128270-60-0) are D-Phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine ; Hirulog-1 ; and Hirulog-8 .
?Bivalirudin (CAS NO.128270-60-0)?is a specific and reversible direct thrombin inhibitor (DTI) .Chemically, it is a synthetic congener of the naturally occurring drug hirudin (found in the saliva of the medicinal leech Hirudo medicinalis).?It is a DTI which overcomes many limitations seen with indirect thrombin inhibitors, such as heparin.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:2180.317g/mol
  • Molecular Formula:C98H138N24O33
  • Compound Is Canonicalized:False
  • Exact Mass:2179.989
  • Monoisotopic Mass:2178.986
  • Complexity:4950
  • Rotatable Bond Count:67
  • Hydrogen Bond Donor Count:28
  • Hydrogen Bond Acceptor Count:35
  • Topological Polar Surface Area:902A^2
  • Heavy Atom Count:155
  • Defined Atom Stereocenter Count:16
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//gAAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAAAAABUAAAHgAQCAAADSzBmAQzDoPAAgCo AiHSOAACAACgIAAJiIGOCIiKZjqC2TOUcAAm1hOYmAe/36KOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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