1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea

C9H11N7O2S — CID 522954

IUPAC1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea
SMILESCN(N=O)C(=O)NCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N7O2S/c1-16(15-18)9(17)10-2-3-19-8-6-7(12-4-11-6)13-5-14-8/h4-5H,2-3H2,1H3,(H,10,17)(H,11,12,13,14)
InChIKeyKNBAVCNFOCPHPD-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.77
Rot. Bonds5

About 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea

1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea (PubChem CID 522954) has the molecular formula C9H11N7O2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea
PubChem CID522954
Molecular FormulaC9H11N7O2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea
SMILESCN(N=O)C(=O)NCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N7O2S/c1-16(15-18)9(17)10-2-3-19-8-6-7(12-4-11-6)13-5-14-8/h4-5H,2-3H2,1H3,(H,10,17)(H,11,12,13,14)
InChIKeyKNBAVCNFOCPHPD-UHFFFAOYSA-N
XLogP0.77
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
6-dodecylsulfanyl-7H-purine
CID 3778984
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea (CID 522954) is 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea is CN(N=O)C(=O)NCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea?
The InChIKey is KNBAVCNFOCPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2S/c1-16(15-18)9(17)10-2-3-19-8-6-7(12-4-11-6)13-5-14-8/h4-5H,2-3H2,1H3,(H,10,17)(H,11,12,13,14).
What are the key properties of 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea?
1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea has a molecular weight of 281.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 522954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).