(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H25N3O6 — CID 130408881

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3[nH]nc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N3O6/c1-9-6-10(11-3-5-14-13(7-11)21(22)24-23-14)2-4-12(9)16(26)20-19(29)18(28)17(27)15(8-25)30-20/h2-7,15-20,25-29H,8H2,1H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKXWSROMMUVJVLT-QONVVCGCSA-N
MW415.45 g/mol
LogP-0.00
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130408881) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130408881
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3[nH]nc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N3O6/c1-9-6-10(11-3-5-14-13(7-11)21(22)24-23-14)2-4-12(9)16(26)20-19(29)18(28)17(27)15(8-25)30-20/h2-7,15-20,25-29H,8H2,1H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyKXWSROMMUVJVLT-QONVVCGCSA-N
XLogP-0.00
TPSA165.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 130429576
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 130408757
2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123214543
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130408881) is (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2ccc3[nH]nc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KXWSROMMUVJVLT-QONVVCGCSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-9-6-10(11-3-5-14-13(7-11)21(22)24-23-14)2-4-12(9)16(26)20-19(29)18(28)17(27)15(8-25)30-20/h2-7,15-20,25-29H,8H2,1H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 415.45 g/mol, XLogP of -0.00, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130408881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).