2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid

C12H15N7O5S — CID 3555222

IUPAC2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSN=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C12H15N7O5S/c1-5(20)13-6(10(22)23)4-25-17-16-11-14-7-8(15-11)18(2)12(24)19(3)9(7)21/h6H,4H2,1-3H3,(H,13,20)(H,14,15)(H,22,23)
InChIKeyNIPFJIBKHAZCFO-UHFFFAOYSA-N
MW369.36 g/mol
LogP-0.72
Rot. Bonds6

About 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid

2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid (PubChem CID 3555222) has the molecular formula C12H15N7O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
PubChem CID3555222
Molecular FormulaC12H15N7O5S
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Name2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSN=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C12H15N7O5S/c1-5(20)13-6(10(22)23)4-25-17-16-11-14-7-8(15-11)18(2)12(24)19(3)9(7)21/h6H,4H2,1-3H3,(H,13,20)(H,14,15)(H,22,23)
InChIKeyNIPFJIBKHAZCFO-UHFFFAOYSA-N
XLogP-0.72
TPSA163.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4525125
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
CID 135408719
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid (CID 3555222) is 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid is CC(=O)NC(CSN=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid?
The InChIKey is NIPFJIBKHAZCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O5S/c1-5(20)13-6(10(22)23)4-25-17-16-11-14-7-8(15-11)18(2)12(24)19(3)9(7)21/h6H,4H2,1-3H3,(H,13,20)(H,14,15)(H,22,23).
What are the key properties of 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid?
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid has a molecular weight of 369.36 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid is sourced from PubChem (CID 3555222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).