2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate

C30H21N2O12-3 — CID 170843013

IUPAC2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate
SMILESO=C([O-])c1ccccc1C(O)[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@@](O)(c2ccccc2C(=O)O)[C@@]1(O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C30H24N2O12/c33-21-13-14-32(28(41)31-21)27-30(43,20-12-6-4-10-18(20)26(39)40)29(42,19-11-5-3-9-17(19)25(37)38)23(44-27)22(34)15-7-1-2-8-16(15)24(35)36/h1-14,22-23,27,34,42-43H,(H,35,36)(H,37,38)(H,39,40)(H,31,33,41)/p-3/t22?,23-,27-,29-,30+/m1/s1
InChIKeyNNGKKVDMQQWEEB-PPYKSQPQSA-K
MW601.50 g/mol
LogP-1.85
Rot. Bonds8

About 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate

2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate (PubChem CID 170843013) has the molecular formula C30H21N2O12-3 and a molecular weight of 601.50 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate
PubChem CID170843013
Molecular FormulaC30H21N2O12-3
Molecular Weight601.50 g/mol
Exact Mass601.11
IUPAC Name2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate
SMILESO=C([O-])c1ccccc1C(O)[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@@](O)(c2ccccc2C(=O)O)[C@@]1(O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C30H24N2O12/c33-21-13-14-32(28(41)31-21)27-30(43,20-12-6-4-10-18(20)26(39)40)29(42,19-11-5-3-9-17(19)25(37)38)23(44-27)22(34)15-7-1-2-8-16(15)24(35)36/h1-14,22-23,27,34,42-43H,(H,35,36)(H,37,38)(H,39,40)(H,31,33,41)/p-3/t22?,23-,27-,29-,30+/m1/s1
InChIKeyNNGKKVDMQQWEEB-PPYKSQPQSA-K
XLogP-1.85
TPSA245.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate with MolForge

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Related Compounds

2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
CID 57348048
C31H24FN3O9-2
CID 86704341
2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
CID 86704342
2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-benzoyloxycarbonylphenyl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
CID 174772725
2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
CID 175745234
2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
CID 175900850
2-[[5-(4-Amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate
CID 53442658
2-[[5-(4-Amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
CID 53442659
2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxylatophenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoate
CID 57348047
2-[(S)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
CID 95473809
2-[(R)-[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
CID 95473810
2-[[3-(2-Carboxylatophenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoate
CID 122362425

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate?
The IUPAC name of 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate (CID 170843013) is 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate.
What is the SMILES notation for 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate?
The canonical SMILES for 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate is O=C([O-])c1ccccc1C(O)[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@@](O)(c2ccccc2C(=O)O)[C@@]1(O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate?
The InChIKey is NNGKKVDMQQWEEB-PPYKSQPQSA-K. The full InChI is InChI=1S/C30H24N2O12/c33-21-13-14-32(28(41)31-21)27-30(43,20-12-6-4-10-18(20)26(39)40)29(42,19-11-5-3-9-17(19)25(37)38)23(44-27)22(34)15-7-1-2-8-16(15)24(35)36/h1-14,22-23,27,34,42-43H,(H,35,36)(H,37,38)(H,39,40)(H,31,33,41)/p-3/t22?,23-,27-,29-,30+/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate?
2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate has a molecular weight of 601.50 g/mol, XLogP of -1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5R)-3-(2-carboxylatophenyl)-4-(2-carboxyphenyl)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 170843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).