(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol

C20H21N7O4 — CID 46913970

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(Cn2cc(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C20H21N7O4/c1-11-2-4-12(5-3-11)6-26-7-13(24-25-26)15-16-19(22-9-21-15)27(10-23-16)20-18(30)17(29)14(8-28)31-20/h2-5,7,9-10,14,17-18,20,28-30H,6,8H2,1H3/t14-,17-,18-,20-/m1/s1
InChIKeyLFOVBQJWSKTZQN-VXXKDZQQSA-N
MW423.43 g/mol
LogP0.05
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol (PubChem CID 46913970) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
PubChem CID46913970
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(Cn2cc(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C20H21N7O4/c1-11-2-4-12(5-3-11)6-26-7-13(24-25-26)15-16-19(22-9-21-15)27(10-23-16)20-18(30)17(29)14(8-28)31-20/h2-5,7,9-10,14,17-18,20,28-30H,6,8H2,1H3/t14-,17-,18-,20-/m1/s1
InChIKeyLFOVBQJWSKTZQN-VXXKDZQQSA-N
XLogP0.05
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
CID 46209806
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3R,4S,5R)-2-[6-[3-(1-benzyltriazol-4-yl)anilino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167874761
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-pyridin-2-ylpurin-9-yl)oxolane-3,4-diol
CID 10336664
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 46916012
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenanthren-9-ylpurin-9-yl)oxolane-3,4-diol
CID 59035022

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol (CID 46913970) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol is Cc1ccc(Cn2cc(-c3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is LFOVBQJWSKTZQN-VXXKDZQQSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-11-2-4-12(5-3-11)6-26-7-13(24-25-26)15-16-19(22-9-21-15)27(10-23-16)20-18(30)17(29)14(8-28)31-20/h2-5,7,9-10,14,17-18,20,28-30H,6,8H2,1H3/t14-,17-,18-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 423.43 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46913970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).