ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate

C16H19N7O6 — CID 174954245

About ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate

ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate (PubChem CID 174954245) has the molecular formula C16H19N7O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate
• PubChem CID: 174954245
• Molecular Formula: C16H19N7O6
• Molecular Weight: 405.37 g/mol
• Exact Mass: 405.14
• IUPAC Name: ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn([C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C16H19N7O6/c1-2-28-15(27)8-3-21-23(4-8)16(12(26)11(25)9(5-24)29-16)22-7-20-10-13(17)18-6-19-14(10)22/h3-4,6-7,9,11-12,24-26H,2,5H2,1H3,(H2,17,18,19)/t9-,11-,12-,16-/m1/s1
• InChIKey: YWKUQNDMHXTJSL-UBEDBUPSSA-N
• XLogP: -1.95
• TPSA: 183.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.37
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate (CID 174954245) is ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn([C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate?

The InChIKey is YWKUQNDMHXTJSL-UBEDBUPSSA-N. The full InChI is InChI=1S/C16H19N7O6/c1-2-28-15(27)8-3-21-23(4-8)16(12(26)11(25)9(5-24)29-16)22-7-20-10-13(17)18-6-19-14(10)22/h3-4,6-7,9,11-12,24-26H,2,5H2,1H3,(H2,17,18,19)/t9-,11-,12-,16-/m1/s1.

What are the key properties of ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate?

ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate has a molecular weight of 405.37 g/mol, XLogP of -1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 174954245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).