1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H18ClN5O6 — CID 139226103

IUPAC1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2n2cc(COc3ccc(Cl)cc3)nn2)c(=O)[nH]1
InChIInChI=1S/C18H18ClN5O6/c19-10-1-3-12(4-2-10)29-9-11-7-24(22-21-11)15-16(27)13(8-25)30-17(15)23-6-5-14(26)20-18(23)28/h1-7,13,15-17,25,27H,8-9H2,(H,20,26,28)/t13-,15-,16-,17-/m1/s1
InChIKeyDEJYJIQGTFTDNE-MWQQHZPXSA-N
MW435.82 g/mol
LogP-0.15
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 139226103) has the molecular formula C18H18ClN5O6 and a molecular weight of 435.82 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID139226103
Molecular FormulaC18H18ClN5O6
Molecular Weight435.82 g/mol
Exact Mass435.09
IUPAC Name1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2n2cc(COc3ccc(Cl)cc3)nn2)c(=O)[nH]1
InChIInChI=1S/C18H18ClN5O6/c19-10-1-3-12(4-2-10)29-9-11-7-24(22-21-11)15-16(27)13(8-25)30-17(15)23-6-5-14(26)20-18(23)28/h1-7,13,15-17,25,27H,8-9H2,(H,20,26,28)/t13-,15-,16-,17-/m1/s1
InChIKeyDEJYJIQGTFTDNE-MWQQHZPXSA-N
XLogP-0.15
TPSA144.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 70880419
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91060552
(4-chlorophenyl) [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 100945674
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[[1-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 122391661

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 139226103) is 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2n2cc(COc3ccc(Cl)cc3)nn2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DEJYJIQGTFTDNE-MWQQHZPXSA-N. The full InChI is InChI=1S/C18H18ClN5O6/c19-10-1-3-12(4-2-10)29-9-11-7-24(22-21-11)15-16(27)13(8-25)30-17(15)23-6-5-14(26)20-18(23)28/h1-7,13,15-17,25,27H,8-9H2,(H,20,26,28)/t13-,15-,16-,17-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 435.82 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 139226103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).