[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid

C31H42N5O11PS — CID 89049024

IUPAC[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOC(OC(OC=O)C2CCCCC2)(OC(OC=O)C2CCCCC2)P(=O)(O)O)cc1
InChIInChI=1S/C31H42N5O11PS/c1-42-23-12-14-24(15-13-23)49-27-25-26(34-30(32)35-27)36(18-33-25)16-17-45-31(48(39,40)41,46-28(43-19-37)21-8-4-2-5-9-21)47-29(44-20-38)22-10-6-3-7-11-22/h12-15,18-22,28-29H,2-11,16-17H2,1H3,(H2,32,34,35)(H2,39,40,41)
InChIKeyOLAVLRLDGXPNEI-UHFFFAOYSA-N
MW723.74 g/mol
LogP4.57
Rot. Bonds18

About [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid

[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid (PubChem CID 89049024) has the molecular formula C31H42N5O11PS and a molecular weight of 723.74 g/mol. Its IUPAC name is [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid
PubChem CID89049024
Molecular FormulaC31H42N5O11PS
Molecular Weight723.74 g/mol
Exact Mass723.23
IUPAC Name[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOC(OC(OC=O)C2CCCCC2)(OC(OC=O)C2CCCCC2)P(=O)(O)O)cc1
InChIInChI=1S/C31H42N5O11PS/c1-42-23-12-14-24(15-13-23)49-27-25-26(34-30(32)35-27)36(18-33-25)16-17-45-31(48(39,40)41,46-28(43-19-37)21-8-4-2-5-9-21)47-29(44-20-38)22-10-6-3-7-11-22/h12-15,18-22,28-29H,2-11,16-17H2,1H3,(H2,32,34,35)(H2,39,40,41)
InChIKeyOLAVLRLDGXPNEI-UHFFFAOYSA-N
XLogP4.57
TPSA216.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 54.57
H-Bond Donors ≤ 53
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'}

Analyze [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid with MolForge

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Related Compounds

[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
CID 89287131
[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
CID 89286896
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
CID 90013425
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 53246344
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
CID 89048794
[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886714
2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24885544
2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24887687
3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10140579
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid?
The IUPAC name of [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid (CID 89049024) is [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid.
What is the SMILES notation for [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid?
The canonical SMILES for [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid is COc1ccc(Sc2nc(N)nc3c2ncn3CCOC(OC(OC=O)C2CCCCC2)(OC(OC=O)C2CCCCC2)P(=O)(O)O)cc1.
What is the InChIKey of [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid?
The InChIKey is OLAVLRLDGXPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N5O11PS/c1-42-23-12-14-24(15-13-23)49-27-25-26(34-30(32)35-27)36(18-33-25)16-17-45-31(48(39,40)41,46-28(43-19-37)21-8-4-2-5-9-21)47-29(44-20-38)22-10-6-3-7-11-22/h12-15,18-22,28-29H,2-11,16-17H2,1H3,(H2,32,34,35)(H2,39,40,41).
What are the key properties of [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid?
[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid has a molecular weight of 723.74 g/mol, XLogP of 4.57, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxy-bis[cyclohexyl(formyloxy)methoxy]methyl]phosphonic acid is sourced from PubChem (CID 89049024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).