N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate

C14H21N7O5S — CID 172761970

About N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate

N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate (PubChem CID 172761970) has the molecular formula C14H21N7O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate.

Molecular Properties

• Compound Name: N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate
• PubChem CID: 172761970
• Molecular Formula: C14H21N7O5S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate
• SMILES: C[S+](CCN(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H21N7O5S/c1-27(3-2-21(16)14(24)25)4-7-9(22)10(23)13(26-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,22-23H,2-4,16H2,1H3,(H2-,15,17,18,24,25)/t7-,9-,10-,13-,27?/m1/s1
• InChIKey: LUPUXIOFRRESQH-OQEAWBJFSA-N
• XLogP: -3.21
• TPSA: 188.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate?

The IUPAC name of N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate (CID 172761970) is N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate.

What is the SMILES notation for N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate?

The canonical SMILES for N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate is C[S+](CCN(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate?

The InChIKey is LUPUXIOFRRESQH-OQEAWBJFSA-N. The full InChI is InChI=1S/C14H21N7O5S/c1-27(3-2-21(16)14(24)25)4-7-9(22)10(23)13(26-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,22-23H,2-4,16H2,1H3,(H2-,15,17,18,24,25)/t7-,9-,10-,13-,27?/m1/s1.

What are the key properties of N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate?

N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate has a molecular weight of 399.43 g/mol, XLogP of -3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate is sourced from PubChem (CID 172761970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).