3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide

C12H14N6O3S — CID 135418394

IUPAC3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)NC2CCSC2=O)c(=O)[nH]1
InChIInChI=1S/C12H14N6O3S/c13-12-16-9-8(10(20)17-12)14-5-18(9)3-1-7(19)15-6-2-4-22-11(6)21/h5-6H,1-4H2,(H,15,19)(H3,13,16,17,20)
InChIKeyDEKMEWXZEWLGKS-UHFFFAOYSA-N
MW322.35 g/mol
LogP-0.76
Rot. Bonds4

About 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide

3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 135418394) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
PubChem CID135418394
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)NC2CCSC2=O)c(=O)[nH]1
InChIInChI=1S/C12H14N6O3S/c13-12-16-9-8(10(20)17-12)14-5-18(9)3-1-7(19)15-6-2-4-22-11(6)21/h5-6H,1-4H2,(H,15,19)(H3,13,16,17,20)
InChIKeyDEKMEWXZEWLGKS-UHFFFAOYSA-N
XLogP-0.76
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925
N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
CID 176780617
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211637
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-octyl-1H-purin-6-one
CID 135415590
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-ethyl-1H-purin-6-one
CID 135415584

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide (CID 135418394) is 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide is Nc1nc2c(ncn2CCC(=O)NC2CCSC2=O)c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is DEKMEWXZEWLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c13-12-16-9-8(10(20)17-12)14-5-18(9)3-1-7(19)15-6-2-4-22-11(6)21/h5-6H,1-4H2,(H,15,19)(H3,13,16,17,20).
What are the key properties of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide?
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 322.35 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 135418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).