[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H39N14O25P5 — CID 75277402

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 75277402) has the molecular formula C30H39N14O25P5 and a molecular weight of 1150.58 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 75277402
• Molecular Formula: C30H39N14O25P5
• Molecular Weight: 1150.58 g/mol
• Exact Mass: 1150.09
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H39N14O25P5/c31-23-15-26(37-6-34-23)43(9-40-15)29-21(66-71(52,53)60-2-12-17(45)20(48)28(63-12)42-8-39-11-1-33-5-36-25(11)42)18(46)13(64-29)3-61-72(54,55)67-22-19(47)14(4-62-73(56,57)69-74(58,59)68-70(49,50)51)65-30(22)44-10-41-16-24(32)35-7-38-27(16)44/h1,5-10,12-14,17-22,28-30,45-48H,2-4H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,31,34,37)(H2,32,35,38)(H2,49,50,51)/t12-,13-,14-,17-,18-,19-,20-,21-,22-,28-,29-,30-/m1/s1
• InChIKey: SWLXNWWNCDSJFP-WTMUSQNNSA-N
• XLogP: -2.85
• TPSA: 562.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.58
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 75277402) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.

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

The InChIKey is SWLXNWWNCDSJFP-WTMUSQNNSA-N. The full InChI is InChI=1S/C30H39N14O25P5/c31-23-15-26(37-6-34-23)43(9-40-15)29-21(66-71(52,53)60-2-12-17(45)20(48)28(63-12)42-8-39-11-1-33-5-36-25(11)42)18(46)13(64-29)3-61-72(54,55)67-22-19(47)14(4-62-73(56,57)69-74(58,59)68-70(49,50)51)65-30(22)44-10-41-16-24(32)35-7-38-27(16)44/h1,5-10,12-14,17-22,28-30,45-48H,2-4H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,31,34,37)(H2,32,35,38)(H2,49,50,51)/t12-,13-,14-,17-,18-,19-,20-,21-,22-,28-,29-,30-/m1/s1.

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1150.58 g/mol, XLogP of -2.85, 20 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 75277402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).