[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate

C34H35N7O6 — CID 159197487

IUPAC[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
SMILESCC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C34H35N7O6/c1-4-27(20-42)46-28(21-45-32(43)24-14-8-5-9-15-24)40-23-35-29-30(36-22-39(2)3)37-33(38-31(29)40)47-34(44)41(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27-28,42H,4,20-21H2,1-3H3/t27-,28-/m1/s1
InChIKeyGXIXZQGKZFEZOP-VSGBNLITSA-N
MW637.70 g/mol
LogP5.53
Rot. Bonds13

About [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate

[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate (PubChem CID 159197487) has the molecular formula C34H35N7O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
PubChem CID159197487
Molecular FormulaC34H35N7O6
Molecular Weight637.70 g/mol
Exact Mass637.26
IUPAC Name[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
SMILESCC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C34H35N7O6/c1-4-27(20-42)46-28(21-45-32(43)24-14-8-5-9-15-24)40-23-35-29-30(36-22-39(2)3)37-33(38-31(29)40)47-34(44)41(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27-28,42H,4,20-21H2,1-3H3/t27-,28-/m1/s1
InChIKeyGXIXZQGKZFEZOP-VSGBNLITSA-N
XLogP5.53
TPSA144.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
CID 162115442
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904333
[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904334
[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diphenylcarbamoyloxy)purin-9-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134929688
[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
CID 158825637
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
CID 166684380
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
2-(diphenylcarbamoyloxy)butyl N,N-diphenylcarbamate
CID 118272270
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The IUPAC name of [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate (CID 159197487) is [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The canonical SMILES for [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate is CC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(N=CN(C)C)nc(OC(=O)N(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The InChIKey is GXIXZQGKZFEZOP-VSGBNLITSA-N. The full InChI is InChI=1S/C34H35N7O6/c1-4-27(20-42)46-28(21-45-32(43)24-14-8-5-9-15-24)40-23-35-29-30(36-22-39(2)3)37-33(38-31(29)40)47-34(44)41(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,27-28,42H,4,20-21H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate has a molecular weight of 637.70 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate is sourced from PubChem (CID 159197487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).