phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate

C31H33FN2O11 — CID 67846489

IUPACphenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate
SMILESCCCCCCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@](O)(C(=O)Oc3ccccc3)[C@@H](COC(=O)Oc3ccccc3)O2)c1=O
InChIInChI=1S/C31H33FN2O11/c1-2-3-4-11-16-26(35)42-20-34-27(36)23(32)18-33(29(34)38)25-17-31(40,28(37)43-21-12-7-5-8-13-21)24(45-25)19-41-30(39)44-22-14-9-6-10-15-22/h5-10,12-15,18,24-25,40H,2-4,11,16-17,19-20H2,1H3/t24-,25-,31+/m1/s1
InChIKeyRPAFLPXHGVZNCM-UOMUQXIMSA-N
MW628.61 g/mol
LogP3.46
Rot. Bonds13

About phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate

phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate (PubChem CID 67846489) has the molecular formula C31H33FN2O11 and a molecular weight of 628.61 g/mol. Its IUPAC name is phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namephenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate
PubChem CID67846489
Molecular FormulaC31H33FN2O11
Molecular Weight628.61 g/mol
Exact Mass628.21
IUPAC Namephenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate
SMILESCCCCCCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@](O)(C(=O)Oc3ccccc3)[C@@H](COC(=O)Oc3ccccc3)O2)c1=O
InChIInChI=1S/C31H33FN2O11/c1-2-3-4-11-16-26(35)42-20-34-27(36)23(32)18-33(29(34)38)25-17-31(40,28(37)43-21-12-7-5-8-13-21)24(45-25)19-41-30(39)44-22-14-9-6-10-15-22/h5-10,12-15,18,24-25,40H,2-4,11,16-17,19-20H2,1H3/t24-,25-,31+/m1/s1
InChIKeyRPAFLPXHGVZNCM-UOMUQXIMSA-N
XLogP3.46
TPSA161.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate with MolForge

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Related Compounds

butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate
CID 139635382
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
[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-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate?
The IUPAC name of phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate (CID 67846489) is phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate?
The canonical SMILES for phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate is CCCCCCC(=O)OCn1c(=O)c(F)cn([C@H]2C[C@@](O)(C(=O)Oc3ccccc3)[C@@H](COC(=O)Oc3ccccc3)O2)c1=O.
What is the InChIKey of phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate?
The InChIKey is RPAFLPXHGVZNCM-UOMUQXIMSA-N. The full InChI is InChI=1S/C31H33FN2O11/c1-2-3-4-11-16-26(35)42-20-34-27(36)23(32)18-33(29(34)38)25-17-31(40,28(37)43-21-12-7-5-8-13-21)24(45-25)19-41-30(39)44-22-14-9-6-10-15-22/h5-10,12-15,18,24-25,40H,2-4,11,16-17,19-20H2,1H3/t24-,25-,31+/m1/s1.
What are the key properties of phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate?
phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate has a molecular weight of 628.61 g/mol, XLogP of 3.46, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 67846489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).