[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate

C40H45N3O19S — CID 10772059

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nc(-c3ccc(C)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H45N3O19S/c1-17-10-12-26(13-11-17)30-27(14-41)37(52)43(38-35(59-24(8)50)33(57-22(6)48)31(55-20(4)46)28(61-38)15-53-18(2)44)40(42-30)63-39-36(60-25(9)51)34(58-23(7)49)32(56-21(5)47)29(62-39)16-54-19(3)45/h10-13,28-29,31-36,38-39H,15-16H2,1-9H3/t28-,29-,31+,32+,33+,34+,35-,36-,38-,39+/m1/s1
InChIKeyFAUSMEYXWLNQGG-KEMKQTCCSA-N
MW903.87 g/mol
LogP1.52
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 10772059) has the molecular formula C40H45N3O19S and a molecular weight of 903.87 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
PubChem CID10772059
Molecular FormulaC40H45N3O19S
Molecular Weight903.87 g/mol
Exact Mass903.24
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nc(-c3ccc(C)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H45N3O19S/c1-17-10-12-26(13-11-17)30-27(14-41)37(52)43(38-35(59-24(8)50)33(57-22(6)48)31(55-20(4)46)28(61-38)15-53-18(2)44)40(42-30)63-39-36(60-25(9)51)34(58-23(7)49)32(56-21(5)47)29(62-39)16-54-19(3)45/h10-13,28-29,31-36,38-39H,15-16H2,1-9H3/t28-,29-,31+,32+,33+,34+,35-,36-,38-,39+/m1/s1
InChIKeyFAUSMEYXWLNQGG-KEMKQTCCSA-N
XLogP1.52
TPSA287.54 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.87
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
CID 102295826
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 3005847
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate
CID 139231444
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 10698122
[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
CID 102295818
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 56595640

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate (CID 10772059) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nc(-c3ccc(C)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is FAUSMEYXWLNQGG-KEMKQTCCSA-N. The full InChI is InChI=1S/C40H45N3O19S/c1-17-10-12-26(13-11-17)30-27(14-41)37(52)43(38-35(59-24(8)50)33(57-22(6)48)31(55-20(4)46)28(61-38)15-53-18(2)44)40(42-30)63-39-36(60-25(9)51)34(58-23(7)49)32(56-21(5)47)29(62-39)16-54-19(3)45/h10-13,28-29,31-36,38-39H,15-16H2,1-9H3/t28-,29-,31+,32+,33+,34+,35-,36-,38-,39+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 903.87 g/mol, XLogP of 1.52, 14 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10772059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).