hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate

C31H48ClN5O6 — CID 170070654

IUPAChexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate
SMILESC#CC(CO)(CCn1cnc2c(NC(=O)OCC(=O)OCCCCCCCCCCCCCCCC)nc(Cl)nc21)OC
InChIInChI=1S/C31H48ClN5O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-42-25(39)22-43-30(40)35-27-26-28(36-29(32)34-27)37(24-33-26)20-19-31(5-2,23-38)41-3/h2,24,38H,4,6-23H2,1,3H3,(H,34,35,36,40)
InChIKeyGLDRTHWYKPDYRN-UHFFFAOYSA-N
MW622.21 g/mol
LogP6.45
Rot. Bonds23

About hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate

hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate (PubChem CID 170070654) has the molecular formula C31H48ClN5O6 and a molecular weight of 622.21 g/mol. Its IUPAC name is hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate.

Molecular Properties

Compound Namehexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate
PubChem CID170070654
Molecular FormulaC31H48ClN5O6
Molecular Weight622.21 g/mol
Exact Mass621.33
IUPAC Namehexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate
SMILESC#CC(CO)(CCn1cnc2c(NC(=O)OCC(=O)OCCCCCCCCCCCCCCCC)nc(Cl)nc21)OC
InChIInChI=1S/C31H48ClN5O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-42-25(39)22-43-30(40)35-27-26-28(36-29(32)34-27)37(24-33-26)20-19-31(5-2,23-38)41-3/h2,24,38H,4,6-23H2,1,3H3,(H,34,35,36,40)
InChIKeyGLDRTHWYKPDYRN-UHFFFAOYSA-N
XLogP6.45
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate
CID 166754287
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069556
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 158324478
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
[[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155455694
[[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461313
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
6-chloro-9-pentylpurin-2-amine
CID 139201177

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate?
The IUPAC name of hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate (CID 170070654) is hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate.
What is the SMILES notation for hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate?
The canonical SMILES for hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate is C#CC(CO)(CCn1cnc2c(NC(=O)OCC(=O)OCCCCCCCCCCCCCCCC)nc(Cl)nc21)OC.
What is the InChIKey of hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate?
The InChIKey is GLDRTHWYKPDYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48ClN5O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-42-25(39)22-43-30(40)35-27-26-28(36-29(32)34-27)37(24-33-26)20-19-31(5-2,23-38)41-3/h2,24,38H,4,6-23H2,1,3H3,(H,34,35,36,40).
What are the key properties of hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate?
hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate has a molecular weight of 622.21 g/mol, XLogP of 6.45, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate is sourced from PubChem (CID 170070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).