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

C10H15N4O5P — CID 71002788

IUPAC3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCCCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C10H15N4O5P/c15-9-8-7(13-10(16)14-9)6(5-12-8)4-11-2-1-3-20(17,18)19/h5,11-12H,1-4H2,(H2,17,18,19)(H2,13,14,15,16)
InChIKeyZZEUYCHQWDCKEE-UHFFFAOYSA-N
MW302.23 g/mol
LogP-0.80
Rot. Bonds6

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

3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid (PubChem CID 71002788) has the molecular formula C10H15N4O5P and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid
PubChem CID71002788
Molecular FormulaC10H15N4O5P
Molecular Weight302.23 g/mol
Exact Mass302.08
IUPAC Name3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCCCP(=O)(O)O)c2[nH]1
InChIInChI=1S/C10H15N4O5P/c15-9-8-7(13-10(16)14-9)6(5-12-8)4-11-2-1-3-20(17,18)19/h5,11-12H,1-4H2,(H2,17,18,19)(H2,13,14,15,16)
InChIKeyZZEUYCHQWDCKEE-UHFFFAOYSA-N
XLogP-0.80
TPSA151.07 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.23
LogP ≤ 5-0.80
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 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid (CID 71002788) is 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid is O=c1[nH]c(=O)c2[nH]cc(CNCCCP(=O)(O)O)c2[nH]1.
What is the InChIKey of 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid?
The InChIKey is ZZEUYCHQWDCKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O5P/c15-9-8-7(13-10(16)14-9)6(5-12-8)4-11-2-1-3-20(17,18)19/h5,11-12H,1-4H2,(H2,17,18,19)(H2,13,14,15,16).
What are the key properties of 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid?
3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid has a molecular weight of 302.23 g/mol, XLogP of -0.80, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propylphosphonic acid is sourced from PubChem (CID 71002788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).