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

C9H17N4O9P — CID 333

IUPAC[5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNc1c(NCC(O)C(O)C(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)
InChIKeyRQRINYISXYAZKL-UHFFFAOYSA-N
MW356.23 g/mol
LogP-3.75
Rot. Bonds8

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

[5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 333) has the molecular formula C9H17N4O9P and a molecular weight of 356.23 g/mol. Its IUPAC name is [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID333
Molecular FormulaC9H17N4O9P
Molecular Weight356.23 g/mol
Exact Mass356.07
IUPAC Name[5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNc1c(NCC(O)C(O)C(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)
InChIKeyRQRINYISXYAZKL-UHFFFAOYSA-N
XLogP-3.75
TPSA231.22 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.23
LogP ≤ 5-3.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 333) is [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate is Nc1c(NCC(O)C(O)C(O)COP(=O)(O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is RQRINYISXYAZKL-UHFFFAOYSA-N. 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).
What are the key properties of [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
[5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 356.23 g/mol, XLogP of -3.75, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).