(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C20H19N7O6 — CID 10343891

About (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10343891) has the molecular formula C20H19N7O6 and a molecular weight of 453.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 10343891
• Molecular Formula: C20H19N7O6
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.14
• IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc([N+](=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H19N7O6/c1-2-22-19(30)16-14(28)15(29)20(33-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(7-4-10)27(31)32/h3-4,6-7,9,14-16,20,28-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
• InChIKey: OZUCQMWPUTUNLW-KSVNGYGVSA-N
• XLogP: -0.53
• TPSA: 191.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10343891) is (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc([N+](=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is OZUCQMWPUTUNLW-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H19N7O6/c1-2-22-19(30)16-14(28)15(29)20(33-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(7-4-10)27(31)32/h3-4,6-7,9,14-16,20,28-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 453.42 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10343891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).