(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

C16H23N5O7S — CID 71548177

IUPAC(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIInChI=1S/C11H14N4O4.C5H9NO3S/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-3(7)6-4(2-10)5(8)9/h6-7H,3-5H2,1-2H3;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyBRXWFFMIDSOAEM-VWMHFEHESA-N
MW429.46 g/mol
LogP-1.69
Rot. Bonds5

About (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 71548177) has the molecular formula C16H23N5O7S and a molecular weight of 429.46 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID71548177
Molecular FormulaC16H23N5O7S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIInChI=1S/C11H14N4O4.C5H9NO3S/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-3(7)6-4(2-10)5(8)9/h6-7H,3-5H2,1-2H3;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyBRXWFFMIDSOAEM-VWMHFEHESA-N
XLogP-1.69
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
CID 3061950
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 71548177) is (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is CC(=O)N[C@@H](CS)C(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O.
What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is BRXWFFMIDSOAEM-VWMHFEHESA-N. The full InChI is InChI=1S/C11H14N4O4.C5H9NO3S/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-3(7)6-4(2-10)5(8)9/h6-7H,3-5H2,1-2H3;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;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 429.46 g/mol, XLogP of -1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 71548177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).