[3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C23H36N9O20P3 — CID 137179107

About [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137179107) has the molecular formula C23H36N9O20P3 and a molecular weight of 851.51 g/mol. Its IUPAC name is [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137179107
• Molecular Formula: C23H36N9O20P3
• Molecular Weight: 851.51 g/mol
• Exact Mass: 851.13
• IUPAC Name: [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CN(c1cc(=O)[nH]c(N)n1)C1O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H36N9O20P3/c1-31(11-2-12(33)28-22(24)27-11)20-16(36)14(34)9(50-20)5-48-54(42,43)46-3-8(52-53(39,40)41)4-47-55(44,45)49-6-10-15(35)17(37)21(51-10)32-7-26-13-18(32)29-23(25)30-19(13)38/h2,7-10,14-17,20-21,34-37H,3-6H2,1H3,(H,42,43)(H,44,45)(H2,39,40,41)(H3,24,27,28,33)(H3,25,29,30,38)/t8?,9-,10-,14-,15-,16-,17-,20?,21-/m1/s1
• InChIKey: LAEHGMASWHJDDP-UVMQITMASA-N
• XLogP: -4.69
• TPSA: 442.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.51
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137179107) is [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CN(c1cc(=O)[nH]c(N)n1)C1O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is LAEHGMASWHJDDP-UVMQITMASA-N. The full InChI is InChI=1S/C23H36N9O20P3/c1-31(11-2-12(33)28-22(24)27-11)20-16(36)14(34)9(50-20)5-48-54(42,43)46-3-8(52-53(39,40)41)4-47-55(44,45)49-6-10-15(35)17(37)21(51-10)32-7-26-13-18(32)29-23(25)30-19(13)38/h2,7-10,14-17,20-21,34-37H,3-6H2,1H3,(H,42,43)(H,44,45)(H2,39,40,41)(H3,24,27,28,33)(H3,25,29,30,38)/t8?,9-,10-,14-,15-,16-,17-,20?,21-/m1/s1.

What are the key properties of [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 851.51 g/mol, XLogP of -4.69, 17 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R)-5-[(2-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137179107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).