1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one

C11H14N6O3 — CID 19757652

IUPAC1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
SMILESCC(=O)n1c(N)nc2nc[nH]c2c1=O.O=C1CCCN1
InChIInChI=1S/C7H7N5O2.C4H7NO/c1-3(13)12-6(14)4-5(10-2-9-4)11-7(12)8;6-4-2-1-3-5-4/h2H,1H3,(H2,8,11)(H,9,10);1-3H2,(H,5,6)
InChIKeyJZLUBKMQNHRSJH-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.74
Rot. Bonds

About 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one

1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one (PubChem CID 19757652) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one.

Molecular Properties

Compound Name1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
PubChem CID19757652
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
SMILESCC(=O)n1c(N)nc2nc[nH]c2c1=O.O=C1CCCN1
InChIInChI=1S/C7H7N5O2.C4H7NO/c1-3(13)12-6(14)4-5(10-2-9-4)11-7(12)8;6-4-2-1-3-5-4/h2H,1H3,(H2,8,11)(H,9,10);1-3H2,(H,5,6)
InChIKeyJZLUBKMQNHRSJH-UHFFFAOYSA-N
XLogP-0.74
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
6-azido-7H-purin-2-amine;pyrrolidin-2-one
CID 19757679
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one
CID 123912992
1-acetyl-3,7-dihydropurine-2,6-dione
CID 67716532

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one?
The IUPAC name of 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one (CID 19757652) is 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one.
What is the SMILES notation for 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one?
The canonical SMILES for 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one is CC(=O)n1c(N)nc2nc[nH]c2c1=O.O=C1CCCN1.
What is the InChIKey of 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one?
The InChIKey is JZLUBKMQNHRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2.C4H7NO/c1-3(13)12-6(14)4-5(10-2-9-4)11-7(12)8;6-4-2-1-3-5-4/h2H,1H3,(H2,8,11)(H,9,10);1-3H2,(H,5,6).
What are the key properties of 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one?
1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one has a molecular weight of 278.27 g/mol, XLogP of -0.74, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one is sourced from PubChem (CID 19757652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).