(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol

C19H23N5O6 — CID 146500947

IUPAC(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CNc2ncnc3c2ncn3[C@]2(CO)OC[C@@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C19H23N5O6/c1-28-13-4-3-11(5-14(13)29-2)6-20-17-15-18(22-9-21-17)24(10-23-15)19(8-25)16(27)12(26)7-30-19/h3-5,9-10,12,16,25-27H,6-8H2,1-2H3,(H,20,21,22)/t12-,16+,19-/m1/s1
InChIKeyAGZBIVFNOVWBIJ-RNRVQEDPSA-N
MW417.42 g/mol
LogP-0.15
Rot. Bonds7

About (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 146500947) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID146500947
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CNc2ncnc3c2ncn3[C@]2(CO)OC[C@@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C19H23N5O6/c1-28-13-4-3-11(5-14(13)29-2)6-20-17-15-18(22-9-21-17)24(10-23-15)19(8-25)16(27)12(26)7-30-19/h3-5,9-10,12,16,25-27H,6-8H2,1-2H3,(H,20,21,22)/t12-,16+,19-/m1/s1
InChIKeyAGZBIVFNOVWBIJ-RNRVQEDPSA-N
XLogP-0.15
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 57118137
[4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate
CID 89412794
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
(2S,3S,4S)-2-(aminomethyl)-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 91509236
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
N-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxyquinazolin-4-amine
CID 90489034
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
N-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 21002356
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol (CID 146500947) is (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(CNc2ncnc3c2ncn3[C@]2(CO)OC[C@@H](O)[C@@H]2O)cc1OC.
What is the InChIKey of (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AGZBIVFNOVWBIJ-RNRVQEDPSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-28-13-4-3-11(5-14(13)29-2)6-20-17-15-18(22-9-21-17)24(10-23-15)19(8-25)16(27)12(26)7-30-19/h3-5,9-10,12,16,25-27H,6-8H2,1-2H3,(H,20,21,22)/t12-,16+,19-/m1/s1.
What are the key properties of (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.42 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 146500947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).