(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide

C13H14N8O2S — CID 167288382

IUPAC(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
SMILESCC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ncc(O)cn1
InChIInChI=1S/C13H14N8O2S/c1-2-7(10(23)20-13-15-3-6(22)4-16-13)24-11-8-9(18-5-17-8)19-12(14)21-11/h3-5,7,22H,2H2,1H3,(H,15,16,20,23)(H3,14,17,18,19,21)/t7-/m1/s1
InChIKeyLHNFKXAUZCQCLV-SSDOTTSWSA-N
MW346.38 g/mol
LogP0.94
Rot. Bonds5

About (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide (PubChem CID 167288382) 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-(5-hydroxypyrimidin-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
PubChem CID167288382
Molecular FormulaC13H14N8O2S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
SMILESCC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ncc(O)cn1
InChIInChI=1S/C13H14N8O2S/c1-2-7(10(23)20-13-15-3-6(22)4-16-13)24-11-8-9(18-5-17-8)19-12(14)21-11/h3-5,7,22H,2H2,1H3,(H,15,16,20,23)(H3,14,17,18,19,21)/t7-/m1/s1
InChIKeyLHNFKXAUZCQCLV-SSDOTTSWSA-N
XLogP0.94
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(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
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
CID 167288438
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288389
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide?
The IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide (CID 167288382) is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide?
The canonical SMILES for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide is CC[C@@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ncc(O)cn1.
What is the InChIKey of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide?
The InChIKey is LHNFKXAUZCQCLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14N8O2S/c1-2-7(10(23)20-13-15-3-6(22)4-16-13)24-11-8-9(18-5-17-8)19-12(14)21-11/h3-5,7,22H,2H2,1H3,(H,15,16,20,23)(H3,14,17,18,19,21)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide?
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide has a molecular weight of 346.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide is sourced from PubChem (CID 167288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).