[[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate

C32H36N5O13P3S — CID 10290478

About [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate

[[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate (PubChem CID 10290478) has the molecular formula C32H36N5O13P3S and a molecular weight of 823.65 g/mol. Its IUPAC name is [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate
• PubChem CID: 10290478
• Molecular Formula: C32H36N5O13P3S
• Molecular Weight: 823.65 g/mol
• Exact Mass: 823.12
• IUPAC Name: [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate
• SMILES: CCCNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc3ccccc3c2)C2OC(Cc3ccccc3)OC21
• InChI: InChI=1S/C32H36N5O13P3S/c1-3-15-33-29-26-30(36-32(35-29)54-2)37(19-34-26)31-28-27(46-25(47-28)16-20-9-5-4-6-10-20)24(45-31)18-44-51(38,39)49-53(42,43)50-52(40,41)48-23-14-13-21-11-7-8-12-22(21)17-23/h4-14,17,19,24-25,27-28,31H,3,15-16,18H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,33,35,36)/t24-,25?,27?,28?,31-/m1/s1
• InChIKey: CHMIZAGICFKPEG-MXKSNDHLSA-N
• XLogP: 6.20
• TPSA: 232.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate (CID 10290478) is [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate is CCCNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc3ccccc3c2)C2OC(Cc3ccccc3)OC21.

What is the InChIKey of [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The InChIKey is CHMIZAGICFKPEG-MXKSNDHLSA-N. The full InChI is InChI=1S/C32H36N5O13P3S/c1-3-15-33-29-26-30(36-32(35-29)54-2)37(19-34-26)31-28-27(46-25(47-28)16-20-9-5-4-6-10-20)24(45-31)18-44-51(38,39)49-53(42,43)50-52(40,41)48-23-14-13-21-11-7-8-12-22(21)17-23/h4-14,17,19,24-25,27-28,31H,3,15-16,18H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,33,35,36)/t24-,25?,27?,28?,31-/m1/s1.

What are the key properties of [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

[[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate has a molecular weight of 823.65 g/mol, XLogP of 6.20, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4R,6R)-2-benzyl-4-[2-methylsulfanyl-6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 10290478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).