[[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C24H33N10O18P3 — CID 170264876

About [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170264876) has the molecular formula C24H33N10O18P3 and a molecular weight of 842.50 g/mol. Its IUPAC name is [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170264876
• Molecular Formula: C24H33N10O18P3
• Molecular Weight: 842.50 g/mol
• Exact Mass: 842.12
• IUPAC Name: [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@]12O[C@@]3(O)C(N4CN(C)c5c4nc(N)[nH]c5=O)[C@@H]3C1C2COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
• InChI: InChI=1S/C24H33N10O18P3/c1-32-6-34(17-12(32)19(38)31-22(26)29-17)15-10-9-7(24(9,46-2)50-23(10,15)39)3-47-53(40,41)51-55(44,45)52-54(42,43)48-4-8-13(35)14(36)20(49-8)33-5-27-11-16(33)28-21(25)30-18(11)37/h5,7-10,13-15,20,35-36,39H,3-4,6H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H3,25,28,30,37)(H3,26,29,31,38)/t7?,8?,9?,10-,13?,14?,15?,20?,23+,24+/m0/s1
• InChIKey: UHUCHMQPYUYNAJ-XCXZPPCDSA-N
• XLogP: -3.43
• TPSA: 405.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.50
LogP ≤ 5	-3.43
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 [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170264876) is [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@]12O[C@@]3(O)C(N4CN(C)c5c4nc(N)[nH]c5=O)[C@@H]3C1C2COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O.

What is the InChIKey of [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is UHUCHMQPYUYNAJ-XCXZPPCDSA-N. The full InChI is InChI=1S/C24H33N10O18P3/c1-32-6-34(17-12(32)19(38)31-22(26)29-17)15-10-9-7(24(9,46-2)50-23(10,15)39)3-47-53(40,41)51-55(44,45)52-54(42,43)48-4-8-13(35)14(36)20(49-8)33-5-27-11-16(33)28-21(25)30-18(11)37/h5,7-10,13-15,20,35-36,39H,3-4,6H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H3,25,28,30,37)(H3,26,29,31,38)/t7?,8?,9?,10-,13?,14?,15?,20?,23+,24+/m0/s1.

What are the key properties of [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 842.50 g/mol, XLogP of -3.43, 13 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,4S,6R)-7-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-6-hydroxy-4-methoxy-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).