[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate

C31H45N7O8 — CID 135431312

IUPAC[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCC1OC(n2cnc3c(=O)[nH]cnc32)C(OC(=O)NC2CCCCC2)C1OC(=O)NC1CCCCC1
InChIInChI=1S/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39)
InChIKeyXLQBBKKIFIIJJI-UHFFFAOYSA-N
MW643.74 g/mol
LogP3.93
Rot. Bonds8

About [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate

[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate (PubChem CID 135431312) has the molecular formula C31H45N7O8 and a molecular weight of 643.74 g/mol. Its IUPAC name is [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
PubChem CID135431312
Molecular FormulaC31H45N7O8
Molecular Weight643.74 g/mol
Exact Mass643.33
IUPAC Name[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCC1OC(n2cnc3c(=O)[nH]cnc32)C(OC(=O)NC2CCCCC2)C1OC(=O)NC1CCCCC1
InChIInChI=1S/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39)
InChIKeyXLQBBKKIFIIJJI-UHFFFAOYSA-N
XLogP3.93
TPSA187.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
CID 136811073
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 135409656
[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
CID 135528235
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
[(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane
CID 161146923
[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135452371
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136842924
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate (CID 135431312) is [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OCC1OC(n2cnc3c(=O)[nH]cnc32)C(OC(=O)NC2CCCCC2)C1OC(=O)NC1CCCCC1.
What is the InChIKey of [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?
The InChIKey is XLQBBKKIFIIJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39).
What are the key properties of [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate?
[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate has a molecular weight of 643.74 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 135431312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).