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113-79-1 structure

Argipressine

Iupac Name:1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-
16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,
17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-
(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CAS No.:113-79-1
EINECS(EC#): 204-035-4
Molecular Weight:1084.2316
Molecular Formula:C46H65N15O12S2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (Arg8)-Vasopressin [3H]arginine vasopressin [3H]Argipressin tannate [3H]vasopressin [8-Arginine]vasopressin [Arg8]-Vasopressin [cyclo S-S]CYFQNCPRG-NH2 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide, 19-amino-13-benzyl-7-(carbamoylmethyl)-4-[2-[[1-[(carbamoylmethyl)carbamoyl]-4-guanidinobutyl]carbamoyl]-1-pyrrolidinylcarbonyl]-16-p-hyd 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide,19-amino-13-benzyl-7-(carbamoylmethyl)-4-[2-[[1-[(carbamoylmethyl)carbamoyl]-4-guanidinobutyl]carbamoyl]-1-pyrrolidinylcarbonyl]-16-p-hydroxybenzyl-6,9,12,15,18-pentaoxo-(6CI) 1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide 113-79-1 113A791 3-(Phenylalanine)-8-arginineoxytocin 8-Arginine-vasopressin 8-L-Arginine vasopressin 8-L-Arginine-vasopressin Arg8-vasopressin Arginine antidiuretic hormone Arginine vasopressin Arginine-8-vasopressin Arginine-vasopressin Argipresina Argipresina [INN-Spanish] ARGIPRESSIN Argipressin [INN:BAN] Argipressin [INN] Argipressin tannate Argipressin tannate [USAN] Argipressina Argipressina [DCIT] Argipressine Argipressine [INN-French] Argipressinum Argipressinum [INN-Latin] Arg-vasopressin AVP BDBM35667 BDBM50044777 CAS-113-79-1 CHEBI:34543 CHEMBL373742 Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2[Disulfide Bridge: 1-6] DSSTox_CID_28324 DSSTox_GSID_48349 DSSTox_RID_82752 DTXSID0048349 EBD54999 EINECS 204-035-4 Glycinamide, L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-, cyclic (1>6)-disulfide GTPL2168 NCGC00166306-01 NCGC00166306-02 NCGC00188439-01 Oxytocin, 3-(L-phenylalanine)-8-L-arginine- Pitressin Q183011 Rindervasopressin roxybenzyl-6,9,12,15,18-pentaoxo- (6CI) SCHEMBL17874853 SCHEMBL43139 Tox21_113037 UNII-Y4907O6MFD Vasophysin Vasopressin (arginine form) Vasopressin, 8-L-arginine- Vasopressin, 8-L-arginine- (7CI,8CI,9CI) Y4907O6MFD

1.2 Inchi
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
1.3 InChkey
KBZOIRJILGZLEJ-LGYYRGKSSA-N
1.4 Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
1.5 Isomers Smiles
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=
O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
2. 3D Conformer
3. Properties
3.1 Appearance
White powder
3.2 Density
1.59
3.3 Storage temp
2-8°C
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R20
4.3 Safety Statements
36
4.4 Safety

Hazard Codes:?HarmfulXn
Risk Statements: 20?
R20:Harmful by inhalation.
Safety Statements: 36?
S36:Wear suitable protective clothing.
WGK Germany: 3
A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx.

4.5 Toxicity
1. ???

ivn-pig TDLo:40?ng/kg

??? JPETAB ?? Journal of Pharmacology and Experimental Therapeutics. 293 (2000),852.
4.6 Specification

?Argipressin (CAS NO.113-79-1) is also named as 8-Arginine-vasopressin ; Argipresina ; Argipresina [INN-Spanish] ;
Argipressina ; Argipressina [DCIT] ; Argipressine ; Argipressine [INN-French] ; Argipressinum ; Argipressinum [INN-Latin] ; Pitressin ; UNII-Y4907O6MFD ; Vasopressin (arginine form) .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:1084.2316g/mol
  • Molecular Formula:C46H65N15O12S2
  • Exact Mass:1083.437854
  • Monoisotopic Mass:1083.437854
  • Complexity:2070
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:515
  • Heavy Atom Count:75
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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