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

C23H35N10O18P3 — CID 135403831

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 135403831) has the molecular formula C23H35N10O18P3 and a molecular weight of 832.51 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 135403831
• Molecular Formula: C23H35N10O18P3
• Molecular Weight: 832.51 g/mol
• Exact Mass: 832.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CN(C)c1nc2c(c(=O)[nH]1)N(C)CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H35N10O18P3/c1-30(2)23-27-17-11(19(39)29-23)31(3)7-33(17)21-15(37)13(35)9(49-21)5-47-53(42,43)51-54(44,45)50-52(40,41)46-4-8-12(34)14(36)20(48-8)32-6-25-10-16(32)26-22(24)28-18(10)38/h6,8-9,12-15,20-21,34-37H,4-5,7H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,27,29,39)(H3,24,26,28,38)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
• InChIKey: QBEUSSFUVVPDGT-NAGRZYTCSA-N
• XLogP: -3.80
• TPSA: 393.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.51
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	10
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 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 135403831) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CN(C)c1nc2c(c(=O)[nH]1)N(C)CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

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

The InChIKey is QBEUSSFUVVPDGT-NAGRZYTCSA-N. The full InChI is InChI=1S/C23H35N10O18P3/c1-30(2)23-27-17-11(19(39)29-23)31(3)7-33(17)21-15(37)13(35)9(49-21)5-47-53(42,43)51-54(44,45)50-52(40,41)46-4-8-12(34)14(36)20(48-8)32-6-25-10-16(32)26-22(24)28-18(10)38/h6,8-9,12-15,20-21,34-37H,4-5,7H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,27,29,39)(H3,24,26,28,38)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 832.51 g/mol, XLogP of -3.80, 13 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 135403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).