(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione

C12H17N5O5S — CID 54576064

IUPAC(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
SMILESCC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2.C5H9NO3S/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-3(7)6-4(2-10)5(8)9/h3H,1-2H3,(H,8,9);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyYDXORIPVXALPTD-VWMHFEHESA-N
MW343.37 g/mol
LogP-1.53
Rot. Bonds3

About (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione

(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 54576064) has the molecular formula C12H17N5O5S and a molecular weight of 343.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
PubChem CID54576064
Molecular FormulaC12H17N5O5S
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
SMILESCC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2.C5H9NO3S/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-3(7)6-4(2-10)5(8)9/h3H,1-2H3,(H,8,9);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyYDXORIPVXALPTD-VWMHFEHESA-N
XLogP-1.53
TPSA139.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione 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

acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 71548177
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
CID 3555222
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
CID 21195478
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione (CID 54576064) is (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione is CC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is YDXORIPVXALPTD-VWMHFEHESA-N. The full InChI is InChI=1S/C7H8N4O2.C5H9NO3S/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-3(7)6-4(2-10)5(8)9/h3H,1-2H3,(H,8,9);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1.
What are the key properties of (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione?
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 343.37 g/mol, XLogP of -1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 54576064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).