[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate

C45H79ClN5O10P — CID 122183280

IUPAC[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C45H79ClN5O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(53)57-32-36(33-58-41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-62(55,56)59-34-38-37(52)31-39(60-38)51-35-48-42-43(47)49-45(46)50-44(42)51/h35-39,52H,3-34H2,1-2H3,(H,55,56)(H2,47,49,50)/t37-,38+,39+/m0/s1
InChIKeyQPAJBBNIYVTVPR-LCKTVPPXSA-N
MW916.58 g/mol
LogP11.26
Rot. Bonds38

About [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate

[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 122183280) has the molecular formula C45H79ClN5O10P and a molecular weight of 916.58 g/mol. Its IUPAC name is [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
PubChem CID122183280
Molecular FormulaC45H79ClN5O10P
Molecular Weight916.58 g/mol
Exact Mass915.53
IUPAC Name[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C45H79ClN5O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(53)57-32-36(33-58-41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-62(55,56)59-34-38-37(52)31-39(60-38)51-35-48-42-43(47)49-45(46)50-44(42)51/h35-39,52H,3-34H2,1-2H3,(H,55,56)(H2,47,49,50)/t37-,38+,39+/m0/s1
InChIKeyQPAJBBNIYVTVPR-LCKTVPPXSA-N
XLogP11.26
TPSA207.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.58
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458205
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate
CID 123699297
[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 71167907
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate (CID 122183280) is [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is QPAJBBNIYVTVPR-LCKTVPPXSA-N. The full InChI is InChI=1S/C45H79ClN5O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(53)57-32-36(33-58-41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-62(55,56)59-34-38-37(52)31-39(60-38)51-35-48-42-43(47)49-45(46)50-44(42)51/h35-39,52H,3-34H2,1-2H3,(H,55,56)(H2,47,49,50)/t37-,38+,39+/m0/s1.
What are the key properties of [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 916.58 g/mol, XLogP of 11.26, 38 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 122183280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).