(3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol

C32H41N5O15P2 — CID 154698100

About (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol

(3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol (PubChem CID 154698100) has the molecular formula C32H41N5O15P2 and a molecular weight of 797.65 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
• PubChem CID: 154698100
• Molecular Formula: C32H41N5O15P2
• Molecular Weight: 797.65 g/mol
• Exact Mass: 797.21
• IUPAC Name: (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(CP(=O)(OCc2ccccc2)OC2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)OCc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C32H41N5O15P2/c33-29-22-30(35-15-34-29)37(16-36-22)31-26(43)23(40)21(50-31)14-49-53(45,47-12-18-7-3-1-4-8-18)17-54(46,48-13-19-9-5-2-6-10-19)52-32-27(44)24(41)25(42)28(51-32)20(39)11-38/h1-10,15-16,20-21,23-28,31-32,38-44H,11-14,17H2,(H2,33,34,35)/t20-,21-,23-,24+,25+,26-,27+,28-,31-,32?,53?,54?/m1/s1
• InChIKey: XWLIDHFKTJVHEH-KUGVLQBKSA-N
• XLogP: -0.00
• TPSA: 300.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.65
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol?

The IUPAC name of (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol (CID 154698100) is (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol?

The canonical SMILES for (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(CP(=O)(OCc2ccccc2)OC2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)OCc2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol?

The InChIKey is XWLIDHFKTJVHEH-KUGVLQBKSA-N. The full InChI is InChI=1S/C32H41N5O15P2/c33-29-22-30(35-15-34-29)37(16-36-22)31-26(43)23(40)21(50-31)14-49-53(45,47-12-18-7-3-1-4-8-18)17-54(46,48-13-19-9-5-2-6-10-19)52-32-27(44)24(41)25(42)28(51-32)20(39)11-38/h1-10,15-16,20-21,23-28,31-32,38-44H,11-14,17H2,(H2,33,34,35)/t20-,21-,23-,24+,25+,26-,27+,28-,31-,32?,53?,54?/m1/s1.

What are the key properties of (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol?

(3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol has a molecular weight of 797.65 g/mol, XLogP of -0.00, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 154698100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).