[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

C17H22N5O14P2- — CID 137349267

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 137349267) has the molecular formula C17H22N5O14P2- and a molecular weight of 582.33 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 137349267
• Molecular Formula: C17H22N5O14P2-
• Molecular Weight: 582.33 g/mol
• Exact Mass: 582.06
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
• SMILES: O=P([O-])(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2c[nH]c3c4nccn4cnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
• InChIKey: YOABXPSQFWZTMU-QJWJOKBXSA-M
• XLogP: -4.46
• TPSA: 277.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.33
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate (CID 137349267) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate is O=P([O-])(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)OP(=O)([O-])OC[C@H]1O[C@@H]([n+]2c[nH]c3c4nccn4cnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is YOABXPSQFWZTMU-QJWJOKBXSA-M. The full InChI is InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 582.33 g/mol, XLogP of -4.46, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 137349267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).