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

C26H29ClN5O6P — CID 11813841

IUPAC[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29ClN5O6P/c1-19(33)35-14-22(13-32-18-29-23-24(28-2)30-26(27)31-25(23)32)17-38-39(34,36-15-20-9-5-3-6-10-20)37-16-21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3,(H,28,30,31)
InChIKeyHQSFRUONEYGGRA-UHFFFAOYSA-N
MW573.97 g/mol
LogP5.26
Rot. Bonds14

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

[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate (PubChem CID 11813841) has the molecular formula C26H29ClN5O6P and a molecular weight of 573.97 g/mol. Its IUPAC name is [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate.

Molecular Properties

Compound Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
PubChem CID11813841
Molecular FormulaC26H29ClN5O6P
Molecular Weight573.97 g/mol
Exact Mass573.15
IUPAC Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29ClN5O6P/c1-19(33)35-14-22(13-32-18-29-23-24(28-2)30-26(27)31-25(23)32)17-38-39(34,36-15-20-9-5-3-6-10-20)37-16-21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3,(H,28,30,31)
InChIKeyHQSFRUONEYGGRA-UHFFFAOYSA-N
XLogP5.26
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
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-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944

Frequently Asked Questions

What is the IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate?
The IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate (CID 11813841) is [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate.
What is the SMILES notation for [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate?
The canonical SMILES for [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate is CNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate?
The InChIKey is HQSFRUONEYGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN5O6P/c1-19(33)35-14-22(13-32-18-29-23-24(28-2)30-26(27)31-25(23)32)17-38-39(34,36-15-20-9-5-3-6-10-20)37-16-21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3,(H,28,30,31).
What are the key properties of [2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate?
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate has a molecular weight of 573.97 g/mol, XLogP of 5.26, 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] acetate is sourced from PubChem (CID 11813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).