4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid

C13H24N3O9P — CID 10596932

IUPAC4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
SMILESO=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(CCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H24N3O9P/c17-6-9(19)10(20)8(18)5-14-11-7(12(21)16-13(22)15-11)3-1-2-4-26(23,24)25/h8-10,17-20H,1-6H2,(H2,23,24,25)(H3,14,15,16,21,22)/t8-,9+,10-/m0/s1
InChIKeySLSTYUSPJRHORA-AEJSXWLSSA-N
MW397.32 g/mol
LogP-2.95
Rot. Bonds11

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

4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid (PubChem CID 10596932) has the molecular formula C13H24N3O9P and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
PubChem CID10596932
Molecular FormulaC13H24N3O9P
Molecular Weight397.32 g/mol
Exact Mass397.13
IUPAC Name4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
SMILESO=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(CCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H24N3O9P/c17-6-9(19)10(20)8(18)5-14-11-7(12(21)16-13(22)15-11)3-1-2-4-26(23,24)25/h8-10,17-20H,1-6H2,(H2,23,24,25)(H3,14,15,16,21,22)/t8-,9+,10-/m0/s1
InChIKeySLSTYUSPJRHORA-AEJSXWLSSA-N
XLogP-2.95
TPSA216.20 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 5-2.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid?
The IUPAC name of 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid (CID 10596932) is 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid.
What is the SMILES notation for 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid?
The canonical SMILES for 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid is O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(CCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid?
The InChIKey is SLSTYUSPJRHORA-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H24N3O9P/c17-6-9(19)10(20)8(18)5-14-11-7(12(21)16-13(22)15-11)3-1-2-4-26(23,24)25/h8-10,17-20H,1-6H2,(H2,23,24,25)(H3,14,15,16,21,22)/t8-,9+,10-/m0/s1.
What are the key properties of 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid?
4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid has a molecular weight of 397.32 g/mol, XLogP of -2.95, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid is sourced from PubChem (CID 10596932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).