[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate

C37H57FN4O6 — CID 155685161

IUPAC[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate
SMILESC#CC1(COC(=O)CCCCCCCCCCCCC)O[C@@H](CC2C=Nc3c(N)nc(F)nc3CC2)C[C@@H]1OC(=O)OCCCCCC
InChIInChI=1S/C37H57FN4O6/c1-4-7-9-11-12-13-14-15-16-17-18-20-32(43)46-27-37(6-3)31(47-36(44)45-23-19-10-8-5-2)25-29(48-37)24-28-21-22-30-33(40-26-28)34(39)42-35(38)41-30/h3,26,28-29,31H,4-5,7-25,27H2,1-2H3,(H2,39,41,42)/t28?,29-,31-,37?/m0/s1
InChIKeyWJRYQFVQPPIQGG-DCTZXHSKSA-N
MW672.88 g/mol
LogP8.36
Rot. Bonds22

About [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate

[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate (PubChem CID 155685161) has the molecular formula C37H57FN4O6 and a molecular weight of 672.88 g/mol. Its IUPAC name is [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate
PubChem CID155685161
Molecular FormulaC37H57FN4O6
Molecular Weight672.88 g/mol
Exact Mass672.43
IUPAC Name[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate
SMILESC#CC1(COC(=O)CCCCCCCCCCCCC)O[C@@H](CC2C=Nc3c(N)nc(F)nc3CC2)C[C@@H]1OC(=O)OCCCCCC
InChIInChI=1S/C37H57FN4O6/c1-4-7-9-11-12-13-14-15-16-17-18-20-32(43)46-27-37(6-3)31(47-36(44)45-23-19-10-8-5-2)25-29(48-37)24-28-21-22-30-33(40-26-28)34(39)42-35(38)41-30/h3,26,28-29,31H,4-5,7-25,27H2,1-2H3,(H2,39,41,42)/t28?,29-,31-,37?/m0/s1
InChIKeyWJRYQFVQPPIQGG-DCTZXHSKSA-N
XLogP8.36
TPSA135.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 58.36
H-Bond Donors ≤ 51
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 [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate with MolForge

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Related Compounds

[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
[(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate
CID 146431293
dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
CID 146431295
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate
CID 151490099
[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
CID 156644132
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate (CID 155685161) is [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate is C#CC1(COC(=O)CCCCCCCCCCCCC)O[C@@H](CC2C=Nc3c(N)nc(F)nc3CC2)C[C@@H]1OC(=O)OCCCCCC.
What is the InChIKey of [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate?
The InChIKey is WJRYQFVQPPIQGG-DCTZXHSKSA-N. The full InChI is InChI=1S/C37H57FN4O6/c1-4-7-9-11-12-13-14-15-16-17-18-20-32(43)46-27-37(6-3)31(47-36(44)45-23-19-10-8-5-2)25-29(48-37)24-28-21-22-30-33(40-26-28)34(39)42-35(38)41-30/h3,26,28-29,31H,4-5,7-25,27H2,1-2H3,(H2,39,41,42)/t28?,29-,31-,37?/m0/s1.
What are the key properties of [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate?
[(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate has a molecular weight of 672.88 g/mol, XLogP of 8.36, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[(4-amino-2-fluoro-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)methyl]-2-ethynyl-3-hexoxycarbonyloxyoxolan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 155685161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).