[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid

C11H17N4O6P — CID 71002820

IUPAC[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H17N4O6P/c16-5-7(1-2-22(19,20)21)12-3-6-4-13-9-8(6)14-11(18)15-10(9)17/h4,7,12-13,16H,1-3,5H2,(H2,19,20,21)(H2,14,15,17,18)/t7-/m0/s1
InChIKeyIBQYYEZPYWYZQH-ZETCQYMHSA-N
MW332.25 g/mol
LogP-1.44
Rot. Bonds7

About [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid

[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid (PubChem CID 71002820) has the molecular formula C11H17N4O6P and a molecular weight of 332.25 g/mol. Its IUPAC name is [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid
PubChem CID71002820
Molecular FormulaC11H17N4O6P
Molecular Weight332.25 g/mol
Exact Mass332.09
IUPAC Name[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H17N4O6P/c16-5-7(1-2-22(19,20)21)12-3-6-4-13-9-8(6)14-11(18)15-10(9)17/h4,7,12-13,16H,1-3,5H2,(H2,19,20,21)(H2,14,15,17,18)/t7-/m0/s1
InChIKeyIBQYYEZPYWYZQH-ZETCQYMHSA-N
XLogP-1.44
TPSA171.30 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.25
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid?
The IUPAC name of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid (CID 71002820) is [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid?
The canonical SMILES for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid is O=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CCP(=O)(O)O)c2[nH]1.
What is the InChIKey of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid?
The InChIKey is IBQYYEZPYWYZQH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N4O6P/c16-5-7(1-2-22(19,20)21)12-3-6-4-13-9-8(6)14-11(18)15-10(9)17/h4,7,12-13,16H,1-3,5H2,(H2,19,20,21)(H2,14,15,17,18)/t7-/m0/s1.
What are the key properties of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid?
[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid has a molecular weight of 332.25 g/mol, XLogP of -1.44, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 71002820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).