5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione

C29H27FN2O7 — CID 57270079

IUPAC5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O7/c30-21-16-32(27(37)31-25(21)36)26-29(38,24(35)23(34)22(17-33)39-26)28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,22-24,26,33-35,38H,17H2,(H,31,36,37)/t22-,23+,24+,26-,29-/m1/s1
InChIKeyNKWZHRNKKIFGGQ-CIDGMFJHSA-N
MW534.54 g/mol
LogP1.05
Rot. Bonds6

About 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione (PubChem CID 57270079) has the molecular formula C29H27FN2O7 and a molecular weight of 534.54 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione
PubChem CID57270079
Molecular FormulaC29H27FN2O7
Molecular Weight534.54 g/mol
Exact Mass534.18
IUPAC Name5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O7/c30-21-16-32(27(37)31-25(21)36)26-29(38,24(35)23(34)22(17-33)39-26)28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,22-24,26,33-35,38H,17H2,(H,31,36,37)/t22-,23+,24+,26-,29-/m1/s1
InChIKeyNKWZHRNKKIFGGQ-CIDGMFJHSA-N
XLogP1.05
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 145393264
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 90445101
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 175676207
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 160781692
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 3111839

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione (CID 57270079) is 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NKWZHRNKKIFGGQ-CIDGMFJHSA-N. The full InChI is InChI=1S/C29H27FN2O7/c30-21-16-32(27(37)31-25(21)36)26-29(38,24(35)23(34)22(17-33)39-26)28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-16,22-24,26,33-35,38H,17H2,(H,31,36,37)/t22-,23+,24+,26-,29-/m1/s1.
What are the key properties of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 534.54 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).