(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H36N2O9 — CID 144652880

IUPAC(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cnc(-c3ccc([C@H]4OC(CO)[C@@H](O)C(O)C4O)c(C)c3)cn2)ccc1[C@H]1OC(CO)[C@@H](O)CC1O
InChIInChI=1S/C30H36N2O9/c1-14-7-16(3-5-18(14)29-23(36)9-22(35)24(12-33)40-29)20-10-32-21(11-31-20)17-4-6-19(15(2)8-17)30-28(39)27(38)26(37)25(13-34)41-30/h3-8,10-11,22-30,33-39H,9,12-13H2,1-2H3/t22-,23?,24?,25?,26+,27?,28?,29+,30+/m0/s1
InChIKeyJYAJQKWSLIDZBA-FHEYEATJSA-N
MW568.62 g/mol
LogP0.49
Rot. Bonds6

About (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652880) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID144652880
Molecular FormulaC30H36N2O9
Molecular Weight568.62 g/mol
Exact Mass568.24
IUPAC Name(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cnc(-c3ccc([C@H]4OC(CO)[C@@H](O)C(O)C4O)c(C)c3)cn2)ccc1[C@H]1OC(CO)[C@@H](O)CC1O
InChIInChI=1S/C30H36N2O9/c1-14-7-16(3-5-18(14)29-23(36)9-22(35)24(12-33)40-29)20-10-32-21(11-31-20)17-4-6-19(15(2)8-17)30-28(39)27(38)26(37)25(13-34)41-30/h3-8,10-11,22-30,33-39H,9,12-13H2,1-2H3/t22-,23?,24?,25?,26+,27?,28?,29+,30+/m0/s1
InChIKeyJYAJQKWSLIDZBA-FHEYEATJSA-N
XLogP0.49
TPSA185.85 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
CID 144652836
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one
CID 144652822
(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238431
(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004768
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol
CID 123330367
7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
CID 118004818

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652880) is (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cnc(-c3ccc([C@H]4OC(CO)[C@@H](O)C(O)C4O)c(C)c3)cn2)ccc1[C@H]1OC(CO)[C@@H](O)CC1O.
What is the InChIKey of (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JYAJQKWSLIDZBA-FHEYEATJSA-N. The full InChI is InChI=1S/C30H36N2O9/c1-14-7-16(3-5-18(14)29-23(36)9-22(35)24(12-33)40-29)20-10-32-21(11-31-20)17-4-6-19(15(2)8-17)30-28(39)27(38)26(37)25(13-34)41-30/h3-8,10-11,22-30,33-39H,9,12-13H2,1-2H3/t22-,23?,24?,25?,26+,27?,28?,29+,30+/m0/s1.
What are the key properties of (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 568.62 g/mol, XLogP of 0.49, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).