1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H18N2O7S — CID 91456061

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C=C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H18N2O7S/c1-10-2-4-11(5-3-10)27(24,25)9-7-12-14(21)15(22)16(26-12)19-8-6-13(20)18-17(19)23/h2-9,12,14-16,21-22H,1H3,(H,18,20,23)/t12-,14-,15-,16-/m1/s1
InChIKeyAIYYBMFCPZLUSO-DTZQCDIJSA-N
MW394.41 g/mol
LogP-0.55
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91456061) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91456061
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C=C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H18N2O7S/c1-10-2-4-11(5-3-10)27(24,25)9-7-12-14(21)15(22)16(26-12)19-8-6-13(20)18-17(19)23/h2-9,12,14-16,21-22H,1H3,(H,18,20,23)/t12-,14-,15-,16-/m1/s1
InChIKeyAIYYBMFCPZLUSO-DTZQCDIJSA-N
XLogP-0.55
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 11918408
ethyl (2E,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
CID 6476944
ethyl (2Z,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
CID 6476946
CID 70523066
CID 70523066
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
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-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 91456061) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)C=C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AIYYBMFCPZLUSO-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-10-2-4-11(5-3-10)27(24,25)9-7-12-14(21)15(22)16(26-12)19-8-6-13(20)18-17(19)23/h2-9,12,14-16,21-22H,1H3,(H,18,20,23)/t12-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 394.41 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[2-(4-methylphenyl)sulfonylethenyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).