[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate

C17H19N5O13P3-3 — CID 58989277

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate (PubChem CID 58989277) has the molecular formula C17H19N5O13P3-3 and a molecular weight of 594.28 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate
• PubChem CID: 58989277
• Molecular Formula: C17H19N5O13P3-3
• Molecular Weight: 594.28 g/mol
• Exact Mass: 594.02
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc2ccccc2)C(O)[C@@H]1O
• InChI: InChI=1S/C17H22N5O13P3/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(33-17)7-32-37(27,28)35-38(29,30)34-36(25,26)31-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/p-3/t11-,13?,14+,17-/m1/s1
• InChIKey: DRPSFGSQHDZADR-OVHGWZCWSA-K
• XLogP: -1.30
• TPSA: 276.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.28
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate (CID 58989277) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc2ccccc2)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate?

The InChIKey is DRPSFGSQHDZADR-OVHGWZCWSA-K. The full InChI is InChI=1S/C17H22N5O13P3/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(33-17)7-32-37(27,28)35-38(29,30)34-36(25,26)31-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/p-3/t11-,13?,14+,17-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate has a molecular weight of 594.28 g/mol, XLogP of -1.30, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate is sourced from PubChem (CID 58989277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).