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

C17H20N6O4 — CID 166183315

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccnc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H20N6O4/c1-9-2-3-18-10(4-9)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h2-4,7-8,11,13-14,17,24-26H,5-6H2,1H3,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyMKXOVVLVSBFAMG-LSCFUAHRSA-N
MW372.39 g/mol
LogP-0.25
Rot. Bonds5

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 166183315) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID166183315
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccnc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H20N6O4/c1-9-2-3-18-10(4-9)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h2-4,7-8,11,13-14,17,24-26H,5-6H2,1H3,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyMKXOVVLVSBFAMG-LSCFUAHRSA-N
XLogP-0.25
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 166183315) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol is Cc1ccnc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is MKXOVVLVSBFAMG-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-9-2-3-18-10(4-9)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h2-4,7-8,11,13-14,17,24-26H,5-6H2,1H3,(H,19,20,21)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 372.39 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 166183315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).