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

C10H15N4O6P — CID 71002819

IUPAC[3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCC(O)CP(=O)(O)O)c2[nH]1
InChIInChI=1S/C10H15N4O6P/c15-6(4-21(18,19)20)3-11-1-5-2-12-8-7(5)13-10(17)14-9(8)16/h2,6,11-12,15H,1,3-4H2,(H2,18,19,20)(H2,13,14,16,17)
InChIKeyVQGGBXKBHKSWKU-UHFFFAOYSA-N
MW318.23 g/mol
LogP-1.83
Rot. Bonds6

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

[3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid (PubChem CID 71002819) has the molecular formula C10H15N4O6P and a molecular weight of 318.23 g/mol. Its IUPAC name is [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid
PubChem CID71002819
Molecular FormulaC10H15N4O6P
Molecular Weight318.23 g/mol
Exact Mass318.07
IUPAC Name[3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CNCC(O)CP(=O)(O)O)c2[nH]1
InChIInChI=1S/C10H15N4O6P/c15-6(4-21(18,19)20)3-11-1-5-2-12-8-7(5)13-10(17)14-9(8)16/h2,6,11-12,15H,1,3-4H2,(H2,18,19,20)(H2,13,14,16,17)
InChIKeyVQGGBXKBHKSWKU-UHFFFAOYSA-N
XLogP-1.83
TPSA171.30 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.23
LogP ≤ 5-1.83
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 [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid?
The IUPAC name of [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid (CID 71002819) is [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid.
What is the SMILES notation for [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid?
The canonical SMILES for [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid is O=c1[nH]c(=O)c2[nH]cc(CNCC(O)CP(=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]-2-hydroxypropyl]phosphonic acid?
The InChIKey is VQGGBXKBHKSWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O6P/c15-6(4-21(18,19)20)3-11-1-5-2-12-8-7(5)13-10(17)14-9(8)16/h2,6,11-12,15H,1,3-4H2,(H2,18,19,20)(H2,13,14,16,17).
What are the key properties of [3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid?
[3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-2-hydroxypropyl]phosphonic acid has a molecular weight of 318.23 g/mol, XLogP of -1.83, 6 rotatable bonds, 7 hydrogen bond donors, and 5 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]-2-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 71002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).