(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide

C9H11N5O3 — CID 163488494

IUPAC(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide
SMILESC[C@@H](C(N)=O)n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C9H11N5O3/c1-4(6(10)15)14-3-11-7-5(14)8(16)13(2)9(17)12-7/h3-4H,1-2H3,(H2,10,15)(H,12,17)/t4-/m0/s1
InChIKeyCKPCGKIXUYOJEB-BYPYZUCNSA-N
MW237.22 g/mol
LogP-1.53
Rot. Bonds2

About (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide

(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide (PubChem CID 163488494) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide
PubChem CID163488494
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide
SMILESC[C@@H](C(N)=O)n1cnc2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C9H11N5O3/c1-4(6(10)15)14-3-11-7-5(14)8(16)13(2)9(17)12-7/h3-4H,1-2H3,(H2,10,15)(H,12,17)/t4-/m0/s1
InChIKeyCKPCGKIXUYOJEB-BYPYZUCNSA-N
XLogP-1.53
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide?
The IUPAC name of (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide (CID 163488494) is (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide.
What is the SMILES notation for (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide?
The canonical SMILES for (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide is C[C@@H](C(N)=O)n1cnc2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide?
The InChIKey is CKPCGKIXUYOJEB-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-4(6(10)15)14-3-11-7-5(14)8(16)13(2)9(17)12-7/h3-4H,1-2H3,(H2,10,15)(H,12,17)/t4-/m0/s1.
What are the key properties of (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide?
(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide has a molecular weight of 237.22 g/mol, XLogP of -1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanamide is sourced from PubChem (CID 163488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).