1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea

C16H22ClN9O6 — CID 168664935

About 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea

1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea (PubChem CID 168664935) has the molecular formula C16H22ClN9O6 and a molecular weight of 471.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea.

Molecular Properties

• Compound Name: 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
• PubChem CID: 168664935
• Molecular Formula: C16H22ClN9O6
• Molecular Weight: 471.86 g/mol
• Exact Mass: 471.14
• IUPAC Name: 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
• SMILES: CN(C)C=Nc1nc2c(ncn2C2OC(CO)C(O)C2NC(=O)N(CCCl)N=O)c(=O)[nH]1
• InChI: InChI=1S/C16H22ClN9O6/c1-24(2)6-19-15-21-12-10(13(29)22-15)18-7-25(12)14-9(11(28)8(5-27)32-14)20-16(30)26(23-31)4-3-17/h6-9,11,14,27-28H,3-5H2,1-2H3,(H,20,30)(H,21,22,29)
• InChIKey: XLFYVDZNZRHNGP-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 190.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.86
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea?

The IUPAC name of 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea (CID 168664935) is 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea.

What is the SMILES notation for 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea?

The canonical SMILES for 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea is CN(C)C=Nc1nc2c(ncn2C2OC(CO)C(O)C2NC(=O)N(CCCl)N=O)c(=O)[nH]1.

What is the InChIKey of 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea?

The InChIKey is XLFYVDZNZRHNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN9O6/c1-24(2)6-19-15-21-12-10(13(29)22-15)18-7-25(12)14-9(11(28)8(5-27)32-14)20-16(30)26(23-31)4-3-17/h6-9,11,14,27-28H,3-5H2,1-2H3,(H,20,30)(H,21,22,29).

What are the key properties of 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea?

1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea has a molecular weight of 471.86 g/mol, XLogP of -1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea is sourced from PubChem (CID 168664935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).