5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C6H4N4O5 — CID 137014828

IUPAC5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(O)c(O)n2[N+](=O)[O-]
InChIInChI=1S/C6H4N4O5/c11-3-2-4(7-1-8-5(2)12)9(6(3)13)10(14)15/h1,11,13H,(H,7,8,12)
InChIKeyXBTNLRMOKBRTHH-UHFFFAOYSA-N
MW212.12 g/mol
LogP-0.82
Rot. Bonds1

About 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one

5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137014828) has the molecular formula C6H4N4O5 and a molecular weight of 212.12 g/mol. Its IUPAC name is 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137014828
Molecular FormulaC6H4N4O5
Molecular Weight212.12 g/mol
Exact Mass212.02
IUPAC Name5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(O)c(O)n2[N+](=O)[O-]
InChIInChI=1S/C6H4N4O5/c11-3-2-4(7-1-8-5(2)12)9(6(3)13)10(14)15/h1,11,13H,(H,7,8,12)
InChIKeyXBTNLRMOKBRTHH-UHFFFAOYSA-N
XLogP-0.82
TPSA134.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137014828) is 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(O)c(O)n2[N+](=O)[O-].
What is the InChIKey of 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XBTNLRMOKBRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O5/c11-3-2-4(7-1-8-5(2)12)9(6(3)13)10(14)15/h1,11,13H,(H,7,8,12).
What are the key properties of 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 212.12 g/mol, XLogP of -0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-nitro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137014828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).