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

C25H34N5O11PS — CID 89286896

IUPAC[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OC(OC=O)OC(C)C)OC(OC=O)OC(C)C)cc1
InChIInChI=1S/C25H34N5O11PS/c1-16(2)38-24(36-13-31)40-42(33,41-25(37-14-32)39-17(3)4)15-35-11-10-30-12-27-20-21(30)28-23(26)29-22(20)43-19-8-6-18(34-5)7-9-19/h6-9,12-14,16-17,24-25H,10-11,15H2,1-5H3,(H2,26,28,29)
InChIKeyRZQCEDVXUZZMAX-UHFFFAOYSA-N
MW643.61 g/mol
LogP3.53
Rot. Bonds20

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

[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate (PubChem CID 89286896) has the molecular formula C25H34N5O11PS and a molecular weight of 643.61 g/mol. Its IUPAC name is [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate.

Molecular Properties

Compound Name[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
PubChem CID89286896
Molecular FormulaC25H34N5O11PS
Molecular Weight643.61 g/mol
Exact Mass643.17
IUPAC Name[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OC(OC=O)OC(C)C)OC(OC=O)OC(C)C)cc1
InChIInChI=1S/C25H34N5O11PS/c1-16(2)38-24(36-13-31)40-42(33,41-25(37-14-32)39-17(3)4)15-35-11-10-30-12-27-20-21(30)28-23(26)29-22(20)43-19-8-6-18(34-5)7-9-19/h6-9,12-14,16-17,24-25H,10-11,15H2,1-5H3,(H2,26,28,29)
InChIKeyRZQCEDVXUZZMAX-UHFFFAOYSA-N
XLogP3.53
TPSA194.67 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?
The IUPAC name of [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate (CID 89286896) is [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate.
What is the SMILES notation for [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?
The canonical SMILES for [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate is COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OC(OC=O)OC(C)C)OC(OC=O)OC(C)C)cc1.
What is the InChIKey of [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?
The InChIKey is RZQCEDVXUZZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N5O11PS/c1-16(2)38-24(36-13-31)40-42(33,41-25(37-14-32)39-17(3)4)15-35-11-10-30-12-27-20-21(30)28-23(26)29-22(20)43-19-8-6-18(34-5)7-9-19/h6-9,12-14,16-17,24-25H,10-11,15H2,1-5H3,(H2,26,28,29).
What are the key properties of [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?
[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate has a molecular weight of 643.61 g/mol, XLogP of 3.53, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate is sourced from PubChem (CID 89286896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).