6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione

C13H10ClF3N4O7 — CID 175071831

IUPAC6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione
SMILESO=C(n1c(=O)nc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(Cl)nc-2c1=O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O7/c14-4-1-20(10-7(24)6(23)3(2-22)28-10)8-5(18-4)9(25)21(12(27)19-8)11(26)13(15,16)17/h1,3,6-7,10,22-24H,2H2/t3-,6-,7-,10+/m1/s1
InChIKeySPIILEOCQOIXJM-QQGNDTSESA-N
MW426.69 g/mol
LogP-1.63
Rot. Bonds2

About 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione

6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione (PubChem CID 175071831) has the molecular formula C13H10ClF3N4O7 and a molecular weight of 426.69 g/mol. Its IUPAC name is 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione.

Molecular Properties

Compound Name6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione
PubChem CID175071831
Molecular FormulaC13H10ClF3N4O7
Molecular Weight426.69 g/mol
Exact Mass426.02
IUPAC Name6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione
SMILESO=C(n1c(=O)nc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(Cl)nc-2c1=O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O7/c14-4-1-20(10-7(24)6(23)3(2-22)28-10)8-5(18-4)9(25)21(12(27)19-8)11(26)13(15,16)17/h1,3,6-7,10,22-24H,2H2/t3-,6-,7-,10+/m1/s1
InChIKeySPIILEOCQOIXJM-QQGNDTSESA-N
XLogP-1.63
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

8-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione
CID 155677371
6-chloro-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 5271807
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 57319292
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione?
The IUPAC name of 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione (CID 175071831) is 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione.
What is the SMILES notation for 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione?
The canonical SMILES for 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione is O=C(n1c(=O)nc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(Cl)nc-2c1=O)C(F)(F)F.
What is the InChIKey of 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione?
The InChIKey is SPIILEOCQOIXJM-QQGNDTSESA-N. The full InChI is InChI=1S/C13H10ClF3N4O7/c14-4-1-20(10-7(24)6(23)3(2-22)28-10)8-5(18-4)9(25)21(12(27)19-8)11(26)13(15,16)17/h1,3,6-7,10,22-24H,2H2/t3-,6-,7-,10+/m1/s1.
What are the key properties of 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione?
6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione has a molecular weight of 426.69 g/mol, XLogP of -1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2,2,2-trifluoroacetyl)pteridine-2,4-dione is sourced from PubChem (CID 175071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).