[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate

C30H40N5O9PS — CID 89287131

About [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate

[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate (PubChem CID 89287131) has the molecular formula C30H40N5O9PS and a molecular weight of 677.72 g/mol. Its IUPAC name is [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate.

Molecular Properties

• Compound Name: [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
• PubChem CID: 89287131
• Molecular Formula: C30H40N5O9PS
• Molecular Weight: 677.72 g/mol
• Exact Mass: 677.23
• IUPAC Name: [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
• SMILES: COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)C2CCCC2)OC(OC=O)C2CCCC2)cc1
• InChI: InChI=1S/C30H40N5O9PS/c1-20(15-35-16-32-25-26(35)33-30(31)34-27(25)46-24-13-11-23(39-2)12-14-24)42-19-45(38,43-28(40-17-36)21-7-3-4-8-21)44-29(41-18-37)22-9-5-6-10-22/h11-14,16-18,20-22,28-29H,3-10,15,19H2,1-2H3,(H2,31,33,34)
• InChIKey: NGDPFSMKJYQJBC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.72
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate?

The IUPAC name of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate (CID 89287131) is [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate.

What is the SMILES notation for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate?

The canonical SMILES for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate is COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)C2CCCC2)OC(OC=O)C2CCCC2)cc1.

What is the InChIKey of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate?

The InChIKey is NGDPFSMKJYQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N5O9PS/c1-20(15-35-16-32-25-26(35)33-30(31)34-27(25)46-24-13-11-23(39-2)12-14-24)42-19-45(38,43-28(40-17-36)21-7-3-4-8-21)44-29(41-18-37)22-9-5-6-10-22/h11-14,16-18,20-22,28-29H,3-10,15,19H2,1-2H3,(H2,31,33,34).

What are the key properties of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate?

[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate has a molecular weight of 677.72 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate is sourced from PubChem (CID 89287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).