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

C30H40N5O9PS — CID 89287131

IUPAC[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)C2CCCC2)OC(OC=O)C2CCCC2)cc1
InChIInChI=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)
InChIKeyNGDPFSMKJYQJBC-UHFFFAOYSA-N
MW677.72 g/mol
LogP5.54
Rot. Bonds18

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 CID89287131
Molecular FormulaC30H40N5O9PS
Molecular Weight677.72 g/mol
Exact Mass677.23
IUPAC Name[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)C2CCCC2)OC(OC=O)C2CCCC2)cc1
InChIInChI=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)
InChIKeyNGDPFSMKJYQJBC-UHFFFAOYSA-N
XLogP5.54
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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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).