[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate

C20H31N5O14P2-2 — CID 23238641

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate (PubChem CID 23238641) has the molecular formula C20H31N5O14P2-2 and a molecular weight of 627.44 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate
• PubChem CID: 23238641
• Molecular Formula: C20H31N5O14P2-2
• Molecular Weight: 627.44 g/mol
• Exact Mass: 627.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate
• SMILES: CCCCCO[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H33N5O14P2/c1-2-3-4-5-34-20-16(29)14(27)11(38-20)7-36-41(32,33)39-40(30,31)35-6-10-13(26)15(28)19(37-10)25-9-24-12-17(21)22-8-23-18(12)25/h8-11,13-16,19-20,26-29H,2-7H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
• InChIKey: KGUGBIMNGLZEIW-HISDBWNOSA-L
• XLogP: -2.33
• TPSA: 286.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.44
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate (CID 23238641) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate is CCCCCO[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

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

The InChIKey is KGUGBIMNGLZEIW-HISDBWNOSA-L. The full InChI is InChI=1S/C20H33N5O14P2/c1-2-3-4-5-34-20-16(29)14(27)11(38-20)7-36-41(32,33)39-40(30,31)35-6-10-13(26)15(28)19(37-10)25-9-24-12-17(21)22-8-23-18(12)25/h8-11,13-16,19-20,26-29H,2-7H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate has a molecular weight of 627.44 g/mol, XLogP of -2.33, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 23238641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).