[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate

C13H12N8O3 — CID 22108606

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCC(OC(=O)c1nccnc1N)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N8O3/c1-6(24-13(23)7-9(14)16-3-2-15-7)12(22)21-11-8-10(18-4-17-8)19-5-20-11/h2-6H,1H3,(H2,14,16)(H2,17,18,19,20,21,22)
InChIKeyZDHSKWAVDXHSJL-UHFFFAOYSA-N
MW328.29 g/mol
LogP-0.09
Rot. Bonds4

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate (PubChem CID 22108606) has the molecular formula C13H12N8O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
PubChem CID22108606
Molecular FormulaC13H12N8O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCC(OC(=O)c1nccnc1N)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N8O3/c1-6(24-13(23)7-9(14)16-3-2-15-7)12(22)21-11-8-10(18-4-17-8)19-5-20-11/h2-6H,1H3,(H2,14,16)(H2,17,18,19,20,21,22)
InChIKeyZDHSKWAVDXHSJL-UHFFFAOYSA-N
XLogP-0.09
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2S)-1-amino-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41379743
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 7469249
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55490829
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 46625048
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate (CID 22108606) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate is CC(OC(=O)c1nccnc1N)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate?
The InChIKey is ZDHSKWAVDXHSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O3/c1-6(24-13(23)7-9(14)16-3-2-15-7)12(22)21-11-8-10(18-4-17-8)19-5-20-11/h2-6H,1H3,(H2,14,16)(H2,17,18,19,20,21,22).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate has a molecular weight of 328.29 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 22108606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).