[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate

C29H35ClN5O6P — CID 10941123

IUPAC[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35ClN5O6P/c1-29(2,3)27(36)38-16-23(15-35-20-32-24-25(31-4)33-28(30)34-26(24)35)19-41-42(37,39-17-21-11-7-5-8-12-21)40-18-22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3,(H,31,33,34)
InChIKeyZKYWKHZXSLPRKY-UHFFFAOYSA-N
MW616.06 g/mol
LogP6.29
Rot. Bonds14

About [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate

[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate (PubChem CID 10941123) has the molecular formula C29H35ClN5O6P and a molecular weight of 616.06 g/mol. Its IUPAC name is [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
PubChem CID10941123
Molecular FormulaC29H35ClN5O6P
Molecular Weight616.06 g/mol
Exact Mass615.20
IUPAC Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35ClN5O6P/c1-29(2,3)27(36)38-16-23(15-35-20-32-24-25(31-4)33-28(30)34-26(24)35)19-41-42(37,39-17-21-11-7-5-8-12-21)40-18-22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3,(H,31,33,34)
InChIKeyZKYWKHZXSLPRKY-UHFFFAOYSA-N
XLogP6.29
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
CID 11813841
dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate
CID 11017907
diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate
CID 10972542
9-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propyl]-2-chloro-N-methylpurin-6-amine
CID 11733801
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
CID 11346459
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
CID 44601098
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305

Frequently Asked Questions

What is the IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate (CID 10941123) is [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate is CNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate?
The InChIKey is ZKYWKHZXSLPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN5O6P/c1-29(2,3)27(36)38-16-23(15-35-20-32-24-25(31-4)33-28(30)34-26(24)35)19-41-42(37,39-17-21-11-7-5-8-12-21)40-18-22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3,(H,31,33,34).
What are the key properties of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate?
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate has a molecular weight of 616.06 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10941123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).