N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate

C38H50N12O10 — CID 158028155

About N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate

N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate (PubChem CID 158028155) has the molecular formula C38H50N12O10 and a molecular weight of 834.89 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate
• PubChem CID: 158028155
• Molecular Formula: C38H50N12O10
• Molecular Weight: 834.89 g/mol
• Exact Mass: 834.38
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](N)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](NC(=O)OCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C23H28N6O6.C15H22N6O4/c1-4-14-17(30)15(25-23(33)34-10-13-8-6-5-7-9-13)21(35-14)29-11-24-16-18(29)26-22(28-20(16)32)27-19(31)12(2)3;1-4-7-10(22)8(16)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3/h5-9,11-12,14-15,17,21,30H,4,10H2,1-3H3,(H,25,33)(H2,26,27,28,31,32);5-8,10,14,22H,4,16H2,1-3H3,(H2,18,19,20,23,24)/t14-,15-,17-,21-;7-,8-,10-,14-/m11/s1
• InChIKey: FGVUNQRBVQFOJX-URNJNAGPSA-N
• XLogP: 1.39
• TPSA: 308.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.89
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate (CID 158028155) is N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](N)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](NC(=O)OCc2ccccc2)[C@@H]1O.

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate?

The InChIKey is FGVUNQRBVQFOJX-URNJNAGPSA-N. The full InChI is InChI=1S/C23H28N6O6.C15H22N6O4/c1-4-14-17(30)15(25-23(33)34-10-13-8-6-5-7-9-13)21(35-14)29-11-24-16-18(29)26-22(28-20(16)32)27-19(31)12(2)3;1-4-7-10(22)8(16)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3/h5-9,11-12,14-15,17,21,30H,4,10H2,1-3H3,(H,25,33)(H2,26,27,28,31,32);5-8,10,14,22H,4,16H2,1-3H3,(H2,18,19,20,23,24)/t14-,15-,17-,21-;7-,8-,10-,14-/m11/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate?

N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate has a molecular weight of 834.89 g/mol, XLogP of 1.39, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate is sourced from PubChem (CID 158028155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).