[[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C31H42N15O25P5 — CID 10079983

About [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10079983) has the molecular formula C31H42N15O25P5 and a molecular weight of 1179.63 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10079983
• Molecular Formula: C31H42N15O25P5
• Molecular Weight: 1179.63 g/mol
• Exact Mass: 1179.12
• IUPAC Name: [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C31H42N15O25P5/c1-10-42-25(34)16-28(43-10)46(9-41-16)29-20(50)17(47)11(65-29)2-62-73(54,55)68-21-18(48)12(66-30(21)44-7-39-14-23(32)35-5-37-26(14)44)3-63-74(56,57)69-22-19(49)13(4-64-75(58,59)71-76(60,61)70-72(51,52)53)67-31(22)45-8-40-15-24(33)36-6-38-27(15)45/h5-9,11-13,17-22,29-31,47-50H,2-4H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,32,35,37)(H2,33,36,38)(H2,34,42,43)(H2,51,52,53)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1
• InChIKey: ISYWJMZRGKKVRB-RKTALREWSA-N
• XLogP: -2.96
• TPSA: 588.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.63
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10079983) is [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ISYWJMZRGKKVRB-RKTALREWSA-N. The full InChI is InChI=1S/C31H42N15O25P5/c1-10-42-25(34)16-28(43-10)46(9-41-16)29-20(50)17(47)11(65-29)2-62-73(54,55)68-21-18(48)12(66-30(21)44-7-39-14-23(32)35-5-37-26(14)44)3-63-74(56,57)69-22-19(49)13(4-64-75(58,59)71-76(60,61)70-72(51,52)53)67-31(22)45-8-40-15-24(33)36-6-38-27(15)45/h5-9,11-13,17-22,29-31,47-50H,2-4H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,32,35,37)(H2,33,36,38)(H2,34,42,43)(H2,51,52,53)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1179.63 g/mol, XLogP of -2.96, 20 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10079983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).