Propyl carbamimidothioate--dipropyl dihydrogen diphosphate (2/1)

HCID 216062

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Basic information

CAS: 37031-97-3
Standard SMILES: CCCOP(=O)(O)OP(=O)(O)OCCC.CCCSC(=N)N.CCCSC(=N)N
InChIKey: NIJUOQHRLQRNNJ-UHFFFAOYSA-N
Molecular formula: C14H36N4O7P2S2
Average molar mass: 498.5 g/mol
Monoisotopic mass: 498.15006584

Names & identifiers

Preferred name: Propyl carbamimidothioate--dipropyl dihydrogen diphosphate (2/1)
IUPAC: [hydroxy(propoxy)phosphoryl] propyl hydrogen phosphate;propyl carbamimidothioate

Names & synonyms

37031-97-3DTXSID60958210Propyl carbamimidothioate--dipropyl dihydrogen diphosphate (2/1)RefChem:1097028DTXCID3013861232-Propyl-2-thiopseudourea p,p'-dipropylpyrophosphate (2:1)p,p'-Dipropylpyrophosphate bis-S-propyl-isothiuroniumPseudourea, 2-propyl-2-thio-, p,p'-dipropylpyrophosphate (2:1)

Database identifiers

CAS: 37031-97-3
PubChem CID: 216062
DTXSID: DTXSID60958210

Properties

Computed structural properties

Topological polar surface area: 253 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 11
Rotatable bonds: 14
Heavy atoms: 29
Formal charge: 0
Complexity: 303

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