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

C21H32N10O16P3S+ — CID 135871479

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

[[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate (PubChem CID 135871479) has the molecular formula C21H32N10O16P3S+ and a molecular weight of 805.53 g/mol. Its IUPAC name is [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate
• PubChem CID: 135871479
• Molecular Formula: C21H32N10O16P3S+
• Molecular Weight: 805.53 g/mol
• Exact Mass: 805.09
• IUPAC Name: [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c4NC(N)=NC5)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C21H31N10O16P3S/c1-29-6-31(16-10(29)17(36)28-21(23)27-16)19-14(35)12(33)9(45-19)4-43-50(41,51)47-49(39,40)46-48(37,38)42-3-8-11(32)13(34)18(44-8)30-5-25-7-2-24-20(22)26-15(7)30/h5-6,8-9,11-14,18-19,32-35H,2-4H2,1H3,(H8-,22,23,24,26,27,28,36,37,38,39,40,41,51)/p+1/t8?,9-,11-,12-,13-,14-,18?,19-,50?/m1/s1
• InChIKey: IUGVKUCKMUPUBH-WPWNRCEZSA-O
• XLogP: -4.01
• TPSA: 379.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.53
LogP ≤ 5	-4.01
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 [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate?

The IUPAC name of [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate (CID 135871479) is [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate.

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

The canonical SMILES for [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c4NC(N)=NC5)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

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

The InChIKey is IUGVKUCKMUPUBH-WPWNRCEZSA-O. The full InChI is InChI=1S/C21H31N10O16P3S/c1-29-6-31(16-10(29)17(36)28-21(23)27-16)19-14(35)12(33)9(45-19)4-43-50(41,51)47-49(39,40)46-48(37,38)42-3-8-11(32)13(34)18(44-8)30-5-25-7-2-24-20(22)26-15(7)30/h5-6,8-9,11-14,18-19,32-35H,2-4H2,1H3,(H8-,22,23,24,26,27,28,36,37,38,39,40,41,51)/p+1/t8?,9-,11-,12-,13-,14-,18?,19-,50?/m1/s1.

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

[[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate has a molecular weight of 805.53 g/mol, XLogP of -4.01, 12 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4R)-5-(2-amino-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] hydrogen phosphate is sourced from PubChem (CID 135871479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).