2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate

C25H40ClN5O6 — CID 166754344

IUPAC2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOC(=O)Nc1nc(Cl)nc2c1NCN2C1CCC(CO)O1
InChIInChI=1S/C25H40ClN5O6/c1-2-3-4-5-6-7-8-9-10-11-20(33)35-14-15-36-25(34)29-22-21-23(30-24(26)28-22)31(17-27-21)19-13-12-18(16-32)37-19/h18-19,27,32H,2-17H2,1H3,(H,28,29,30,34)
InChIKeyPXRKXKUBVXPJOB-UHFFFAOYSA-N
MW542.08 g/mol
LogP4.83
Rot. Bonds16

About 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate

2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate (PubChem CID 166754344) has the molecular formula C25H40ClN5O6 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate.

Molecular Properties

Compound Name2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate
PubChem CID166754344
Molecular FormulaC25H40ClN5O6
Molecular Weight542.08 g/mol
Exact Mass541.27
IUPAC Name2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOC(=O)Nc1nc(Cl)nc2c1NCN2C1CCC(CO)O1
InChIInChI=1S/C25H40ClN5O6/c1-2-3-4-5-6-7-8-9-10-11-20(33)35-14-15-36-25(34)29-22-21-23(30-24(26)28-22)31(17-27-21)19-13-12-18(16-32)37-19/h18-19,27,32H,2-17H2,1H3,(H,28,29,30,34)
InChIKeyPXRKXKUBVXPJOB-UHFFFAOYSA-N
XLogP4.83
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-amino-6-(methylamino)-7,8-dihydropurin-9-yl]oxolan-2-yl]methanol
CID 178006644
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
CID 156861166
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl decanoate
CID 142645253
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate?
The IUPAC name of 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate (CID 166754344) is 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate.
What is the SMILES notation for 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate?
The canonical SMILES for 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOC(=O)Nc1nc(Cl)nc2c1NCN2C1CCC(CO)O1.
What is the InChIKey of 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate?
The InChIKey is PXRKXKUBVXPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClN5O6/c1-2-3-4-5-6-7-8-9-10-11-20(33)35-14-15-36-25(34)29-22-21-23(30-24(26)28-22)31(17-27-21)19-13-12-18(16-32)37-19/h18-19,27,32H,2-17H2,1H3,(H,28,29,30,34).
What are the key properties of 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate?
2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate has a molecular weight of 542.08 g/mol, XLogP of 4.83, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-9-[5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]carbamoyloxy]ethyl dodecanoate is sourced from PubChem (CID 166754344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).