6-azido-7H-purin-2-amine;pyrrolidin-2-one

C9H11N9O — CID 19757679

IUPAC6-azido-7H-purin-2-amine;pyrrolidin-2-one
SMILESO=C1CCCN1.[N-]=[N+]=Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C5H4N8.C4H7NO/c6-5-10-3-2(8-1-9-3)4(11-5)12-13-7;6-4-2-1-3-5-4/h1H,(H3,6,8,9,10,11);1-3H2,(H,5,6)
InChIKeyWDGKNEFLDRTGKO-UHFFFAOYSA-N
MW261.25 g/mol
LogP0.77
Rot. Bonds1

About 6-azido-7H-purin-2-amine;pyrrolidin-2-one

6-azido-7H-purin-2-amine;pyrrolidin-2-one (PubChem CID 19757679) has the molecular formula C9H11N9O and a molecular weight of 261.25 g/mol. Its IUPAC name is 6-azido-7H-purin-2-amine;pyrrolidin-2-one.

Molecular Properties

Compound Name6-azido-7H-purin-2-amine;pyrrolidin-2-one
PubChem CID19757679
Molecular FormulaC9H11N9O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name6-azido-7H-purin-2-amine;pyrrolidin-2-one
SMILESO=C1CCCN1.[N-]=[N+]=Nc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C5H4N8.C4H7NO/c6-5-10-3-2(8-1-9-3)4(11-5)12-13-7;6-4-2-1-3-5-4/h1H,(H3,6,8,9,10,11);1-3H2,(H,5,6)
InChIKeyWDGKNEFLDRTGKO-UHFFFAOYSA-N
XLogP0.77
TPSA158.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-7H-purin-2-amine;pyrrolidin-2-one?
The IUPAC name of 6-azido-7H-purin-2-amine;pyrrolidin-2-one (CID 19757679) is 6-azido-7H-purin-2-amine;pyrrolidin-2-one.
What is the SMILES notation for 6-azido-7H-purin-2-amine;pyrrolidin-2-one?
The canonical SMILES for 6-azido-7H-purin-2-amine;pyrrolidin-2-one is O=C1CCCN1.[N-]=[N+]=Nc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-azido-7H-purin-2-amine;pyrrolidin-2-one?
The InChIKey is WDGKNEFLDRTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N8.C4H7NO/c6-5-10-3-2(8-1-9-3)4(11-5)12-13-7;6-4-2-1-3-5-4/h1H,(H3,6,8,9,10,11);1-3H2,(H,5,6).
What are the key properties of 6-azido-7H-purin-2-amine;pyrrolidin-2-one?
6-azido-7H-purin-2-amine;pyrrolidin-2-one has a molecular weight of 261.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-7H-purin-2-amine;pyrrolidin-2-one is sourced from PubChem (CID 19757679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).