2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

C30H24N2O12 — CID 70569124

IUPAC2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=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)/t22?,23-,27-,29-,30+/m1/s1
InChIKeyNNGKKVDMQQWEEB-PPYKSQPQSA-N
MW604.52 g/mol
LogP1.04
Rot. Bonds8

About 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 70569124) has the molecular formula C30H24N2O12 and a molecular weight of 604.52 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
PubChem CID70569124
Molecular FormulaC30H24N2O12
Molecular Weight604.52 g/mol
Exact Mass604.13
IUPAC Name2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=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)/t22?,23-,27-,29-,30+/m1/s1
InChIKeyNNGKKVDMQQWEEB-PPYKSQPQSA-N
XLogP1.04
TPSA236.68 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid with MolForge

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Related Compounds

2-[[(2R,3R)-3-(2-carboxyphenyl)-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
CID 126842315
2-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 135122046
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]-2-oxoethyl]-trihydroxyphosphanium
CID 123529218
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
2-chlorobenzoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67436350
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 11411027
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (CID 70569124) is 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is O=C(O)c1ccccc1C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(c2ccccc2C(=O)O)[C@@]1(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The InChIKey is NNGKKVDMQQWEEB-PPYKSQPQSA-N. 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)/t22?,23-,27-,29-,30+/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 604.52 g/mol, XLogP of 1.04, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5R)-3,4-bis(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 70569124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).