(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide

C13H14N8O2S — CID 167288380

IUPAC(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
SMILESCC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C13H14N8O2S/c1-2-6(10(23)20-13-15-4-3-7(22)18-13)24-11-8-9(17-5-16-8)19-12(14)21-11/h3-6H,2H2,1H3,(H3,14,16,17,19,21)(H2,15,18,20,22,23)/t6-/m1/s1
InChIKeyUIRAAPUXAJQTPX-ZCFIWIBFSA-N
MW346.38 g/mol
LogP0.53
Rot. Bonds5

About (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide (PubChem CID 167288380) has the molecular formula C13H14N8O2S and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
PubChem CID167288380
Molecular FormulaC13H14N8O2S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
SMILESCC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C13H14N8O2S/c1-2-6(10(23)20-13-15-4-3-7(22)18-13)24-11-8-9(17-5-16-8)19-12(14)21-11/h3-6H,2H2,1H3,(H3,14,16,17,19,21)(H2,15,18,20,22,23)/t6-/m1/s1
InChIKeyUIRAAPUXAJQTPX-ZCFIWIBFSA-N
XLogP0.53
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
CID 167288424
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
CID 167288438
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288389
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide?
The IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide (CID 167288380) is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide?
The canonical SMILES for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide is CC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(=O)[nH]1.
What is the InChIKey of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide?
The InChIKey is UIRAAPUXAJQTPX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H14N8O2S/c1-2-6(10(23)20-13-15-4-3-7(22)18-13)24-11-8-9(17-5-16-8)19-12(14)21-11/h3-6H,2H2,1H3,(H3,14,16,17,19,21)(H2,15,18,20,22,23)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide?
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide has a molecular weight of 346.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide is sourced from PubChem (CID 167288380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).