[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate

C9H18N5O8P — CID 135911928

IUPAC[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c(N)c(=O)[nH]1
InChIInChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1
InChIKeyACIVVGBVOVHFPQ-RPDRRWSUSA-N
MW355.24 g/mol
LogP-3.46
Rot. Bonds8

About [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate

[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 135911928) has the molecular formula C9H18N5O8P and a molecular weight of 355.24 g/mol. Its IUPAC name is [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID135911928
Molecular FormulaC9H18N5O8P
Molecular Weight355.24 g/mol
Exact Mass355.09
IUPAC Name[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c(N)c(=O)[nH]1
InChIInChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1
InChIKeyACIVVGBVOVHFPQ-RPDRRWSUSA-N
XLogP-3.46
TPSA237.27 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.24
LogP ≤ 5-3.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 135911928) is [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate is Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c(N)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is ACIVVGBVOVHFPQ-RPDRRWSUSA-N. The full InChI is InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 355.24 g/mol, XLogP of -3.46, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 135911928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).