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

C9H15N4O9P-2 — CID 45266638

IUPAC[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate
SMILESNc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1
InChIKeyRQRINYISXYAZKL-RPDRRWSUSA-L
MW354.21 g/mol
LogP-5.01
Rot. Bonds8

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

[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate (PubChem CID 45266638) has the molecular formula C9H15N4O9P-2 and a molecular weight of 354.21 g/mol. Its IUPAC name is [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate
PubChem CID45266638
Molecular FormulaC9H15N4O9P-2
Molecular Weight354.21 g/mol
Exact Mass354.06
IUPAC Name[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate
SMILESNc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1
InChIKeyRQRINYISXYAZKL-RPDRRWSUSA-L
XLogP-5.01
TPSA236.88 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.21
LogP ≤ 5-5.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate?
The IUPAC name of [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate (CID 45266638) is [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate.
What is the SMILES notation for [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate?
The canonical SMILES for [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate is Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate?
The InChIKey is RQRINYISXYAZKL-RPDRRWSUSA-L. The full InChI is InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate?
[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate has a molecular weight of 354.21 g/mol, XLogP of -5.01, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] phosphate is sourced from PubChem (CID 45266638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).