(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C42H53ClN7O7P — CID 86764064

IUPAC(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12
InChIInChI=1S/C42H53ClN7O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(51)45-27-28-47-58(54,57-33-25-21-23-31-22-19-20-24-32(31)33)55-29-34-37(52)38(53)41(56-34)50-30-46-36-39(44)48-42(43)49-40(36)50/h3-4,6-7,9-10,12-13,15-16,19-25,30,34,37-38,41,52-53H,2,5,8,11,14,17-18,26-29H2,1H3,(H,45,51)(H,47,54)(H2,44,48,49)/b4-3+,7-6-,10-9-,13-12-,16-15-/t34-,37-,38-,41-,58?/m1/s1
InChIKeyLMBZHMHHHLMVCJ-JZGNSTMMSA-N
MW834.35 g/mol
LogP7.67
Rot. Bonds23

About (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 86764064) has the molecular formula C42H53ClN7O7P and a molecular weight of 834.35 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID86764064
Molecular FormulaC42H53ClN7O7P
Molecular Weight834.35 g/mol
Exact Mass833.34
IUPAC Name(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12
InChIInChI=1S/C42H53ClN7O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(51)45-27-28-47-58(54,57-33-25-21-23-31-22-19-20-24-32(31)33)55-29-34-37(52)38(53)41(56-34)50-30-46-36-39(44)48-42(43)49-40(36)50/h3-4,6-7,9-10,12-13,15-16,19-25,30,34,37-38,41,52-53H,2,5,8,11,14,17-18,26-29H2,1H3,(H,45,51)(H,47,54)(H2,44,48,49)/b4-3+,7-6-,10-9-,13-12-,16-15-/t34-,37-,38-,41-,58?/m1/s1
InChIKeyLMBZHMHHHLMVCJ-JZGNSTMMSA-N
XLogP7.67
TPSA195.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.35
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide with MolForge

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Related Compounds

N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123301000
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144762882
benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159422631
methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 11848761
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 121329455
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
CID 172652995
CID 172652995
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 136592661
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 86764064) is (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12.
What is the InChIKey of (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is LMBZHMHHHLMVCJ-JZGNSTMMSA-N. The full InChI is InChI=1S/C42H53ClN7O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35(51)45-27-28-47-58(54,57-33-25-21-23-31-22-19-20-24-32(31)33)55-29-34-37(52)38(53)41(56-34)50-30-46-36-39(44)48-42(43)49-40(36)50/h3-4,6-7,9-10,12-13,15-16,19-25,30,34,37-38,41,52-53H,2,5,8,11,14,17-18,26-29H2,1H3,(H,45,51)(H,47,54)(H2,44,48,49)/b4-3+,7-6-,10-9-,13-12-,16-15-/t34-,37-,38-,41-,58?/m1/s1.
What are the key properties of (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
(5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 834.35 g/mol, XLogP of 7.67, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17E)-N-[2-[[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 86764064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).