[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid

C34H45N14O20P3 — CID 174104211

About [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 174104211) has the molecular formula C34H45N14O20P3 and a molecular weight of 1062.73 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 174104211
• Molecular Formula: C34H45N14O20P3
• Molecular Weight: 1062.73 g/mol
• Exact Mass: 1062.21
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: COC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(O)[C@H]2O)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C34H45N14O20P3/c1-59-24-22(14(6-61-69(3,53)54)65-32(24)47-10-41-18-26(36)38-8-39-27(18)47)67-71(57,58)63-7-15-23(25(60-2)33(66-15)48-11-42-19-28(48)44-34(37)45-30(19)52)68-70(55,56)62-5-13-20(49)21(50)31(64-13)46-9-40-17-12(46)4-16(35)43-29(17)51/h4,8-11,13-15,20-25,31-33,49-50H,5-7H2,1-3H3,(H,53,54)(H,55,56)(H,57,58)(H3,35,43,51)(H2,36,38,39)(H3,37,44,45,52)/t13-,14-,15-,20+,21?,22+,23+,24?,25?,31-,32-,33-/m1/s1
• InChIKey: QMBAZFWYPLMDTL-REWAAKOXSA-N
• XLogP: -2.28
• TPSA: 480.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.73
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid (CID 174104211) is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid is COC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)cc43)C(O)[C@H]2O)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid?

The InChIKey is QMBAZFWYPLMDTL-REWAAKOXSA-N. The full InChI is InChI=1S/C34H45N14O20P3/c1-59-24-22(14(6-61-69(3,53)54)65-32(24)47-10-41-18-26(36)38-8-39-27(18)47)67-71(57,58)63-7-15-23(25(60-2)33(66-15)48-11-42-19-28(48)44-34(37)45-30(19)52)68-70(55,56)62-5-13-20(49)21(50)31(64-13)46-9-40-17-12(46)4-16(35)43-29(17)51/h4,8-11,13-15,20-25,31-33,49-50H,5-7H2,1-3H3,(H,53,54)(H,55,56)(H,57,58)(H3,35,43,51)(H2,36,38,39)(H3,37,44,45,52)/t13-,14-,15-,20+,21?,22+,23+,24?,25?,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid?

[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 1062.73 g/mol, XLogP of -2.28, 18 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 174104211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).