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Home> Hot Product Listed V   > Valine-15N (9CI)
13422-55-4 structure

Valine-15N (9CI)

Iupac Name:carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate
CAS No.:13422-55-4
Molecular Weight:1344.405
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

DL-Valine-15N Valine-15N, DL- (6CI)

Inchi
InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
InChkey
ZFLASALABLFSNM-UVKKECPRSA-L
Canonical Smiles
[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]
Isomers Smiles
[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\
4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)
CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.
[Co+3]
Properties
Density
1.384
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
24/25-36-26
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 13422-55-4 EC: Valine-15N (9CI) ·ECHA C&L Inventory for CAS: CAS: 13422-55-4 EC: Valine-15N (9CI)
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1344.405g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:1343.588
  • Monoisotopic Mass:1343.588
  • Complexity:3150
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:20
  • Topological Polar Surface Area:452A^2
  • Heavy Atom Count:92
  • Defined Atom Stereocenter Count:13
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB//AIAAAAQAAAAAAAAAAAAAWLEiBAwAAAAAAAAAFgB8AAAHgAQCCAAD7zhngY30LfMFxCo QyVzdICCgC0xEqAB2KE4dJiLeLLAmZGeYAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAA AA==
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