[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate

C39H54FN3O6 — CID 178009816

IUPAC[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESC=C1N=C(N)C=CN1C1OC(COC(=O)Oc2cc(C)c3c(c2)CCC(C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)C(O)C1(C)F
InChIInChI=1S/C39H54FN3O6/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-19-38(7)20-17-30-23-31(22-28(5)34(30)49-38)47-37(45)46-24-32-35(44)39(8,40)36(48-32)43-21-18-33(41)42-29(43)6/h12,14,16,18,21-23,32,35-36,44H,6,9-11,13,15,17,19-20,24H2,1-5,7-8H3,(H2,41,42)/b26-14+,27-16+
InChIKeyPHQKCTRMVDOURG-AEIISLFXSA-N
MW679.87 g/mol
LogP8.27
Rot. Bonds13

About [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate

[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 178009816) has the molecular formula C39H54FN3O6 and a molecular weight of 679.87 g/mol. Its IUPAC name is [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

Compound Name[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate
PubChem CID178009816
Molecular FormulaC39H54FN3O6
Molecular Weight679.87 g/mol
Exact Mass679.40
IUPAC Name[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate
SMILESC=C1N=C(N)C=CN1C1OC(COC(=O)Oc2cc(C)c3c(c2)CCC(C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)C(O)C1(C)F
InChIInChI=1S/C39H54FN3O6/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-19-38(7)20-17-30-23-31(22-28(5)34(30)49-38)47-37(45)46-24-32-35(44)39(8,40)36(48-32)43-21-18-33(41)42-29(43)6/h12,14,16,18,21-23,32,35-36,44H,6,9-11,13,15,17,19-20,24H2,1-5,7-8H3,(H2,41,42)/b26-14+,27-16+
InChIKeyPHQKCTRMVDOURG-AEIISLFXSA-N
XLogP8.27
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate with MolForge

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Related Compounds

(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
CID 174097508
4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CID 164614143
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850
(2S)-2,7,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242640
(2S)-2,7,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242639
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate?
The IUPAC name of [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate (CID 178009816) is [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate.
What is the SMILES notation for [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate?
The canonical SMILES for [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate is C=C1N=C(N)C=CN1C1OC(COC(=O)Oc2cc(C)c3c(c2)CCC(C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)C(O)C1(C)F.
What is the InChIKey of [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate?
The InChIKey is PHQKCTRMVDOURG-AEIISLFXSA-N. The full InChI is InChI=1S/C39H54FN3O6/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-19-38(7)20-17-30-23-31(22-28(5)34(30)49-38)47-37(45)46-24-32-35(44)39(8,40)36(48-32)43-21-18-33(41)42-29(43)6/h12,14,16,18,21-23,32,35-36,44H,6,9-11,13,15,17,19-20,24H2,1-5,7-8H3,(H2,41,42)/b26-14+,27-16+.
What are the key properties of [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate?
[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 679.87 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 178009816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).