[[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C21H29ClN10O18P3+ — CID 169016879

About [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 169016879) has the molecular formula C21H29ClN10O18P3+ and a molecular weight of 837.89 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 169016879
• Molecular Formula: C21H29ClN10O18P3+
• Molecular Weight: 837.89 g/mol
• Exact Mass: 837.06
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4c(Cl)nc5c(=O)[nH]c(N)nc54)[C@@H](O)C3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C21H28ClN10O18P3/c1-30-4-31(14-8(30)16(38)29-21(24)27-14)17-11(35)9(33)5(47-17)2-45-51(39,40)49-53(43,44)50-52(41,42)46-3-6-10(34)12(36)18(48-6)32-13-7(25-19(32)22)15(37)28-20(23)26-13/h4-6,9-12,17-18,33-36H,2-3H2,1H3,(H8-,23,24,26,27,28,29,37,38,39,40,41,42,43,44)/p+1/t5-,6-,9?,10?,11+,12+,17-,18-/m1/s1
• InChIKey: UGUQTOQKYCLEGS-GODIEHSJSA-O
• XLogP: -3.89
• TPSA: 418.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.89
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 169016879) is [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4c(Cl)nc5c(=O)[nH]c(N)nc54)[C@@H](O)C3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is UGUQTOQKYCLEGS-GODIEHSJSA-O. The full InChI is InChI=1S/C21H28ClN10O18P3/c1-30-4-31(14-8(30)16(38)29-21(24)27-14)17-11(35)9(33)5(47-17)2-45-51(39,40)49-53(43,44)50-52(41,42)46-3-6-10(34)12(36)18(48-6)32-13-7(25-19(32)22)15(37)28-20(23)26-13/h4-6,9-12,17-18,33-36H,2-3H2,1H3,(H8-,23,24,26,27,28,29,37,38,39,40,41,42,43,44)/p+1/t5-,6-,9?,10?,11+,12+,17-,18-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 837.89 g/mol, XLogP of -3.89, 12 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 169016879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).