(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid

C12H16N6O4S — CID 135526601

IUPAC(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c21)C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1
InChIKeyQTHQULFDYKSQCN-ZETCQYMHSA-N
MW340.37 g/mol
LogP-0.98
Rot. Bonds7

About (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid (PubChem CID 135526601) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
PubChem CID135526601
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c21)C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1
InChIKeyQTHQULFDYKSQCN-ZETCQYMHSA-N
XLogP-0.98
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909
2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 139600815
2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897328
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211616
2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
CID 137176217
2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
CID 139915497

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid (CID 135526601) is (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c21)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid?
The InChIKey is QTHQULFDYKSQCN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid has a molecular weight of 340.37 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 135526601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).