ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate

C21H30N8O17P2 — CID 135860742

About ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate

ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate (PubChem CID 135860742) has the molecular formula C21H30N8O17P2 and a molecular weight of 728.46 g/mol. Its IUPAC name is ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate
• PubChem CID: 135860742
• Molecular Formula: C21H30N8O17P2
• Molecular Weight: 728.46 g/mol
• Exact Mass: 728.12
• IUPAC Name: ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(C[C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C21H30N8O17P2/c1-2-41-19(36)7-3-28(27-26-7)4-8-11(30)13(32)15(34)20(44-8)45-48(39,40)46-47(37,38)42-5-9-12(31)14(33)18(43-9)29-6-23-10-16(29)24-21(22)25-17(10)35/h3,6,8-9,11-15,18,20,30-34H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H3,22,24,25,35)/t8-,9+,11+,12+,13+,14+,15-,18+,20+/m0/s1
• InChIKey: HNDAKLUHNRIBSG-ZDYYBSIWSA-N
• XLogP: -4.15
• TPSA: 368.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.46
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate?

The IUPAC name of ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate (CID 135860742) is ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate?

The canonical SMILES for ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(C[C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate?

The InChIKey is HNDAKLUHNRIBSG-ZDYYBSIWSA-N. The full InChI is InChI=1S/C21H30N8O17P2/c1-2-41-19(36)7-3-28(27-26-7)4-8-11(30)13(32)15(34)20(44-8)45-48(39,40)46-47(37,38)42-5-9-12(31)14(33)18(43-9)29-6-23-10-16(29)24-21(22)25-17(10)35/h3,6,8-9,11-15,18,20,30-34H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H3,22,24,25,35)/t8-,9+,11+,12+,13+,14+,15-,18+,20+/m0/s1.

What are the key properties of ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate?

ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 728.46 g/mol, XLogP of -4.15, 12 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(2S,3S,4R,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 135860742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).