2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C16H17ClN2O8 — CID 67436350

IUPAC2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(O)c1ccccc1Cl.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C7H5ClO2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;8-6-4-2-1-3-5(6)7(9)10/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-4H,(H,9,10)/t4-,6-,7-,8-;/m1./s1
InChIKeyKGVZDUHFKLZMQS-IAIGYFSYSA-N
MW400.77 g/mol
LogP-0.81
Rot. Bonds3

About 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67436350) has the molecular formula C16H17ClN2O8 and a molecular weight of 400.77 g/mol. Its IUPAC name is 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID67436350
Molecular FormulaC16H17ClN2O8
Molecular Weight400.77 g/mol
Exact Mass400.07
IUPAC Name2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(O)c1ccccc1Cl.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C7H5ClO2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;8-6-4-2-1-3-5(6)7(9)10/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-4H,(H,9,10)/t4-,6-,7-,8-;/m1./s1
InChIKeyKGVZDUHFKLZMQS-IAIGYFSYSA-N
XLogP-0.81
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 157236336
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
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

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 67436350) is 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(O)c1ccccc1Cl.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KGVZDUHFKLZMQS-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H12N2O6.C7H5ClO2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;8-6-4-2-1-3-5(6)7(9)10/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-4H,(H,9,10)/t4-,6-,7-,8-;/m1./s1.
What are the key properties of 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 400.77 g/mol, XLogP of -0.81, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67436350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).