dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate

C24H29ClN5O11P3 — CID 11017907

IUPACdibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)OP(=O)(O)O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H29ClN5O11P3/c1-26-22-21-23(29-24(25)28-22)30(17-27-21)12-20(15-37-43(34,35)41-42(31,32)33)16-40-44(36,38-13-18-8-4-2-5-9-18)39-14-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3,(H,34,35)(H,26,28,29)(H2,31,32,33)
InChIKeyKOHXSAVPBJBLSP-UHFFFAOYSA-N
MW691.90 g/mol
LogP4.92
Rot. Bonds17

About dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate

dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate (PubChem CID 11017907) has the molecular formula C24H29ClN5O11P3 and a molecular weight of 691.90 g/mol. Its IUPAC name is dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate.

Molecular Properties

Compound Namedibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate
PubChem CID11017907
Molecular FormulaC24H29ClN5O11P3
Molecular Weight691.90 g/mol
Exact Mass691.08
IUPAC Namedibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)OP(=O)(O)O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H29ClN5O11P3/c1-26-22-21-23(29-24(25)28-22)30(17-27-21)12-20(15-37-43(34,35)41-42(31,32)33)16-40-44(36,38-13-18-8-4-2-5-9-18)39-14-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3,(H,34,35)(H,26,28,29)(H2,31,32,33)
InChIKeyKOHXSAVPBJBLSP-UHFFFAOYSA-N
XLogP4.92
TPSA213.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
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
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate?
The IUPAC name of dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate (CID 11017907) is dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate.
What is the SMILES notation for dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate?
The canonical SMILES for dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate is CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)OP(=O)(O)O)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate?
The InChIKey is KOHXSAVPBJBLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN5O11P3/c1-26-22-21-23(29-24(25)28-22)30(17-27-21)12-20(15-37-43(34,35)41-42(31,32)33)16-40-44(36,38-13-18-8-4-2-5-9-18)39-14-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3,(H,34,35)(H,26,28,29)(H2,31,32,33).
What are the key properties of dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate?
dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate has a molecular weight of 691.90 g/mol, XLogP of 4.92, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate is sourced from PubChem (CID 11017907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).