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

C11H17N4O5P — CID 71002798

IUPAC4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCCCCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H17N4O5P/c16-10-9-8(14-11(17)15-10)7(6-13-9)5-12-3-1-2-4-21(18,19)20/h6,12-13H,1-5H2,(H2,18,19,20)(H2,14,15,16,17)
InChIKeyQLOMVCIDZBTQJL-UHFFFAOYSA-N
MW316.25 g/mol
LogP-0.41
Rot. Bonds7

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

4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid (PubChem CID 71002798) has the molecular formula C11H17N4O5P and a molecular weight of 316.25 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid
PubChem CID71002798
Molecular FormulaC11H17N4O5P
Molecular Weight316.25 g/mol
Exact Mass316.09
IUPAC Name4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCCCCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H17N4O5P/c16-10-9-8(14-11(17)15-10)7(6-13-9)5-12-3-1-2-4-21(18,19)20/h6,12-13H,1-5H2,(H2,18,19,20)(H2,14,15,16,17)
InChIKeyQLOMVCIDZBTQJL-UHFFFAOYSA-N
XLogP-0.41
TPSA151.07 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid?
The IUPAC name of 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid (CID 71002798) is 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid is O=c1[nH]c(=O)c2[nH]cc(CNCCCCP(=O)(O)O)c2[nH]1.
What is the InChIKey of 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid?
The InChIKey is QLOMVCIDZBTQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O5P/c16-10-9-8(14-11(17)15-10)7(6-13-9)5-12-3-1-2-4-21(18,19)20/h6,12-13H,1-5H2,(H2,18,19,20)(H2,14,15,16,17).
What are the key properties of 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid?
4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid has a molecular weight of 316.25 g/mol, XLogP of -0.41, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butylphosphonic acid is sourced from PubChem (CID 71002798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).