2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione

C16H16N2O7 — CID 102333379

IUPAC2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione
SMILESO=C1c2cc3ccccc3n2C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H16N2O7/c19-6-10-11(20)12(21)13(22)15(25-10)18-14(23)9-5-7-3-1-2-4-8(7)17(9)16(18)24/h1-5,10-13,15,19-22H,6H2/t10-,11-,12+,13-,15-/m1/s1
InChIKeyNKNWRCKRTWPJJH-ZHZXCYKASA-N
MW348.31 g/mol
LogP-1.13
Rot. Bonds2

About 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione

2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione (PubChem CID 102333379) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione
PubChem CID102333379
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione
SMILESO=C1c2cc3ccccc3n2C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H16N2O7/c19-6-10-11(20)12(21)13(22)15(25-10)18-14(23)9-5-7-3-1-2-4-8(7)17(9)16(18)24/h1-5,10-13,15,19-22H,6H2/t10-,11-,12+,13-,15-/m1/s1
InChIKeyNKNWRCKRTWPJJH-ZHZXCYKASA-N
XLogP-1.13
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 57466632
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(3E)-3-benzylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
CID 11372502
(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one
CID 56963724
3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
CID 46876239
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione (CID 102333379) is 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione is O=C1c2cc3ccccc3n2C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione?
The InChIKey is NKNWRCKRTWPJJH-ZHZXCYKASA-N. The full InChI is InChI=1S/C16H16N2O7/c19-6-10-11(20)12(21)13(22)15(25-10)18-14(23)9-5-7-3-1-2-4-8(7)17(9)16(18)24/h1-5,10-13,15,19-22H,6H2/t10-,11-,12+,13-,15-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione?
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione has a molecular weight of 348.31 g/mol, XLogP of -1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione is sourced from PubChem (CID 102333379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).