1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione

C17H16FN3O7 — CID 134375361

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1noc2c(F)cccc12
InChIInChI=1S/C17H16FN3O7/c18-9-3-1-2-8-10(19-28-15(8)9)6-21-12(23)4-5-20(17(21)26)16-14(25)13(24)11(7-22)27-16/h1-5,11,13-14,16,22,24-25H,6-7H2
InChIKeyCJOGSUNXADPELU-UHFFFAOYSA-N
MW393.33 g/mol
LogP-1.05
Rot. Bonds4

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione (PubChem CID 134375361) has the molecular formula C17H16FN3O7 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
PubChem CID134375361
Molecular FormulaC17H16FN3O7
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1noc2c(F)cccc12
InChIInChI=1S/C17H16FN3O7/c18-9-3-1-2-8-10(19-28-15(8)9)6-21-12(23)4-5-20(17(21)26)16-14(25)13(24)11(7-22)27-16/h1-5,11,13-14,16,22,24-25H,6-7H2
InChIKeyCJOGSUNXADPELU-UHFFFAOYSA-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

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,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 122660007
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
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146327166
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312351
[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione (CID 134375361) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1noc2c(F)cccc12.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is CJOGSUNXADPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O7/c18-9-3-1-2-8-10(19-28-15(8)9)6-21-12(23)4-5-20(17(21)26)16-14(25)13(24)11(7-22)27-16/h1-5,11,13-14,16,22,24-25H,6-7H2.
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 134375361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).