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

C21H30N10O16P3S+ — CID 159144171

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

[[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 159144171) has the molecular formula C21H30N10O16P3S+ and a molecular weight of 803.51 g/mol. Its IUPAC name is [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 159144171
• Molecular Formula: C21H30N10O16P3S+
• Molecular Weight: 803.51 g/mol
• Exact Mass: 803.08
• IUPAC Name: [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cn1c[n+](C2CSC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C21H29N10O16P3S/c1-29-7-31(16-12(29)18(35)28-21(23)26-16)10-5-51-4-8(44-10)2-42-48(36,37)46-50(40,41)47-49(38,39)43-3-9-13(32)14(33)19(45-9)30-6-24-11-15(30)25-20(22)27-17(11)34/h6-10,13-14,19,32-33H,2-5H2,1H3,(H8-,22,23,25,26,27,28,34,35,36,37,38,39,40,41)/p+1/t8-,9-,10?,13-,14-,19?/m1/s1
• InChIKey: SIVJHWGIUIMAGX-IVHMYMMPSA-O
• XLogP: -2.54
• TPSA: 377.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.51
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 159144171) is [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is Cn1c[n+](C2CSC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21.

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

The InChIKey is SIVJHWGIUIMAGX-IVHMYMMPSA-O. The full InChI is InChI=1S/C21H29N10O16P3S/c1-29-7-31(16-12(29)18(35)28-21(23)26-16)10-5-51-4-8(44-10)2-42-48(36,37)46-50(40,41)47-49(38,39)43-3-9-13(32)14(33)19(45-9)30-6-24-11-15(30)25-20(22)27-17(11)34/h6-10,13-14,19,32-33H,2-5H2,1H3,(H8-,22,23,25,26,27,28,34,35,36,37,38,39,40,41)/p+1/t8-,9-,10?,13-,14-,19?/m1/s1.

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

[[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 803.51 g/mol, XLogP of -2.54, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-1,4-oxathian-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 159144171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).