butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate

C28H41F3N2O11 — CID 139635382

IUPACbutyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate
SMILESCCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@@](O)(C(=O)OCCCC)[C@@H](COC(=O)OCCCC)O2)c1=O
InChIInChI=1S/C28H41F3N2O11/c1-4-7-10-11-12-22(34)43-18-33-23(35)19(28(29,30)31)16-32(25(33)37)21-15-27(39,24(36)40-13-8-5-2)20(44-21)17-42-26(38)41-14-9-6-3/h16,20-21,39H,4-15,17-18H2,1-3H3/t20-,21-,27+/m1/s1
InChIKeyXEDASHGBBLWMPI-GNMOFYLKSA-N
MW638.63 g/mol
LogP3.82
Rot. Bonds17

About butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate

butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate (PubChem CID 139635382) has the molecular formula C28H41F3N2O11 and a molecular weight of 638.63 g/mol. Its IUPAC name is butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate.

Molecular Properties

Compound Namebutyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate
PubChem CID139635382
Molecular FormulaC28H41F3N2O11
Molecular Weight638.63 g/mol
Exact Mass638.27
IUPAC Namebutyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate
SMILESCCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@@](O)(C(=O)OCCCC)[C@@H](COC(=O)OCCCC)O2)c1=O
InChIInChI=1S/C28H41F3N2O11/c1-4-7-10-11-12-22(34)43-18-33-23(35)19(28(29,30)31)16-32(25(33)37)21-15-27(39,24(36)40-13-8-5-2)20(44-21)17-42-26(38)41-14-9-6-3/h16,20-21,39H,4-15,17-18H2,1-3H3/t20-,21-,27+/m1/s1
InChIKeyXEDASHGBBLWMPI-GNMOFYLKSA-N
XLogP3.82
TPSA161.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate with MolForge

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Related Compounds

phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate
CID 67846489
[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
CID 54573718
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
CID 139611536
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
[(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate
CID 67919293

Frequently Asked Questions

What is the IUPAC name of butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate?
The IUPAC name of butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate (CID 139635382) is butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate.
What is the SMILES notation for butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate?
The canonical SMILES for butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate is CCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@@](O)(C(=O)OCCCC)[C@@H](COC(=O)OCCCC)O2)c1=O.
What is the InChIKey of butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate?
The InChIKey is XEDASHGBBLWMPI-GNMOFYLKSA-N. The full InChI is InChI=1S/C28H41F3N2O11/c1-4-7-10-11-12-22(34)43-18-33-23(35)19(28(29,30)31)16-32(25(33)37)21-15-27(39,24(36)40-13-8-5-2)20(44-21)17-42-26(38)41-14-9-6-3/h16,20-21,39H,4-15,17-18H2,1-3H3/t20-,21-,27+/m1/s1.
What are the key properties of butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate?
butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate has a molecular weight of 638.63 g/mol, XLogP of 3.82, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate is sourced from PubChem (CID 139635382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).