2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid

C20H18N8O4S — CID 167288438

IUPAC2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
SMILESCOc1nc(NC(=O)[C@@H](Cc2ccccc2)Sc2nc(N)nc3nc[nH]c23)ncc1C(=O)O
InChIInChI=1S/C20H18N8O4S/c1-32-16-11(18(30)31)8-22-20(27-16)26-15(29)12(7-10-5-3-2-4-6-10)33-17-13-14(24-9-23-13)25-19(21)28-17/h2-6,8-9,12H,7H2,1H3,(H,30,31)(H,22,26,27,29)(H3,21,23,24,25,28)/t12-/m1/s1
InChIKeyURWPPSQYEZRPQV-GFCCVEGCSA-N
MW466.48 g/mol
LogP1.77
Rot. Bonds8

About 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid

2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid (PubChem CID 167288438) has the molecular formula C20H18N8O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
PubChem CID167288438
Molecular FormulaC20H18N8O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
SMILESCOc1nc(NC(=O)[C@@H](Cc2ccccc2)Sc2nc(N)nc3nc[nH]c23)ncc1C(=O)O
InChIInChI=1S/C20H18N8O4S/c1-32-16-11(18(30)31)8-22-20(27-16)26-15(29)12(7-10-5-3-2-4-6-10)33-17-13-14(24-9-23-13)25-19(21)28-17/h2-6,8-9,12H,7H2,1H3,(H,30,31)(H,22,26,27,29)(H3,21,23,24,25,28)/t12-/m1/s1
InChIKeyURWPPSQYEZRPQV-GFCCVEGCSA-N
XLogP1.77
TPSA181.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenoxypyrimidin-2-yl)butanamide
CID 167287924
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
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-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(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-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide
CID 166565260
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid (CID 167288438) is 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid is COc1nc(NC(=O)[C@@H](Cc2ccccc2)Sc2nc(N)nc3nc[nH]c23)ncc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid?
The InChIKey is URWPPSQYEZRPQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N8O4S/c1-32-16-11(18(30)31)8-22-20(27-16)26-15(29)12(7-10-5-3-2-4-6-10)33-17-13-14(24-9-23-13)25-19(21)28-17/h2-6,8-9,12H,7H2,1H3,(H,30,31)(H,22,26,27,29)(H3,21,23,24,25,28)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid?
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid has a molecular weight of 466.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 167288438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).