1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione

C17H16FN3O7 — CID 154473353

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1noc2cc(F)ccc12
InChIInChI=1S/C17H16FN3O7/c18-8-1-2-9-10(19-28-11(9)5-8)6-21-13(23)3-4-20(17(21)26)16-15(25)14(24)12(7-22)27-16/h1-5,12,14-16,22,24-25H,6-7H2/t12-,14?,15?,16-/m1/s1
InChIKeyGCJANIWTSCOPOC-TWRYWWQQSA-N
MW393.33 g/mol
LogP-1.05
Rot. Bonds4

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione (PubChem CID 154473353) has the molecular formula C17H16FN3O7 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
PubChem CID154473353
Molecular FormulaC17H16FN3O7
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1noc2cc(F)ccc12
InChIInChI=1S/C17H16FN3O7/c18-8-1-2-9-10(19-28-11(9)5-8)6-21-13(23)3-4-20(17(21)26)16-15(25)14(24)12(7-22)27-16/h1-5,12,14-16,22,24-25H,6-7H2/t12-,14?,15?,16-/m1/s1
InChIKeyGCJANIWTSCOPOC-TWRYWWQQSA-N
XLogP-1.05
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 140617307
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
CID 134375361
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione
CID 167047138
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123826558
[(2R,3S,4R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71515482
[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855136
sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153437534
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101004310
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 86288214
trisodium;[[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;hydride
CID 158337228
[(2R,5R)-3,4-dihydroxy-5-[3-[(5-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123661349

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione (CID 154473353) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1noc2cc(F)ccc12.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is GCJANIWTSCOPOC-TWRYWWQQSA-N. The full InChI is InChI=1S/C17H16FN3O7/c18-8-1-2-9-10(19-28-11(9)5-8)6-21-13(23)3-4-20(17(21)26)16-15(25)14(24)12(7-22)27-16/h1-5,12,14-16,22,24-25H,6-7H2/t12-,14?,15?,16-/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 393.33 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 154473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).