(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C22H23N2O5+ — CID 70687169

IUPAC(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1c2cc[n+]([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21-,22+/m1/s1
InChIKeyPKNVFFTUOHPWON-CIQXWFTPSA-O
MW395.44 g/mol
LogP1.70
Rot. Bonds2

About (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70687169) has the molecular formula C22H23N2O5+ and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70687169
Molecular FormulaC22H23N2O5+
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Name(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1c2cc[n+]([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21-,22+/m1/s1
InChIKeyPKNVFFTUOHPWON-CIQXWFTPSA-O
XLogP1.70
TPSA109.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70693428
(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate
CID 70687166
(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
CID 46874352
(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide
CID 70370800
(2R,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174258872
5-ethyl-2,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol
CID 71341368
2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
CID 90682277
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate
CID 132519251
7-hydroxy-27-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione
CID 91183391
2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium;hydroiodide
CID 161443483

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 70687169) is (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Cc1c2cc[n+]([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12.
What is the InChIKey of (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PKNVFFTUOHPWON-CIQXWFTPSA-O. The full InChI is InChI=1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 395.44 g/mol, XLogP of 1.70, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).