[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C25H38N10O20P4 — CID 177096740

About [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 177096740) has the molecular formula C25H38N10O20P4 and a molecular weight of 922.52 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 177096740
• Molecular Formula: C25H38N10O20P4
• Molecular Weight: 922.52 g/mol
• Exact Mass: 922.12
• IUPAC Name: [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2OC(C)C)C1OC
• InChI: InChI=1S/C25H38N10O20P4/c1-10(2)50-16-11(51-23(15(16)36)35-9-31-14-21(35)32-25(26)33-22(14)37)5-48-57(41,42)53-17-12(6-49-58(43,44)55-59(45,46)54-56(38,39)40)52-24(18(17)47-4)34-8-30-13-19(27-3)28-7-29-20(13)34/h7-12,15-18,23-24,36H,5-6H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,27,28,29)(H2,38,39,40)(H3,26,32,33,37)/t11-,12-,15?,16+,17+,18?,23-,24-/m1/s1
• InChIKey: IMLUANSXOHXTMZ-QGIRISAJSA-N
• XLogP: -0.61
• TPSA: 417.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.52
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 177096740) is [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@H]2OC(C)C)C1OC.

What is the InChIKey of [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is IMLUANSXOHXTMZ-QGIRISAJSA-N. The full InChI is InChI=1S/C25H38N10O20P4/c1-10(2)50-16-11(51-23(15(16)36)35-9-31-14-21(35)32-25(26)33-22(14)37)5-48-57(41,42)53-17-12(6-49-58(43,44)55-59(45,46)54-56(38,39)40)52-24(18(17)47-4)34-8-30-13-19(27-3)28-7-29-20(13)34/h7-12,15-18,23-24,36H,5-6H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,27,28,29)(H2,38,39,40)(H3,26,32,33,37)/t11-,12-,15?,16+,17+,18?,23-,24-/m1/s1.

What are the key properties of [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 922.52 g/mol, XLogP of -0.61, 18 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 177096740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).