(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C20H27N5O4 — CID 68586747

IUPAC(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@]1(C23CC4CC(CC(C4)C2)C3)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27N5O4/c21-17-14-18(23-8-22-17)25(9-24-14)20(16(28)15(27)13(7-26)29-20)19-4-10-1-11(5-19)3-12(2-10)6-19/h8-13,15-16,26-28H,1-7H2,(H2,21,22,23)/t10?,11?,12?,13-,15-,16-,19?,20+/m1/s1
InChIKeyGTKLWYBEDOBUFL-KYMJUBTFSA-N
MW401.47 g/mol
LogP0.39
Rot. Bonds3

About (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68586747) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68586747
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@]1(C23CC4CC(CC(C4)C2)C3)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27N5O4/c21-17-14-18(23-8-22-17)25(9-24-14)20(16(28)15(27)13(7-26)29-20)19-4-10-1-11(5-19)3-12(2-10)6-19/h8-13,15-16,26-28H,1-7H2,(H2,21,22,23)/t10?,11?,12?,13-,15-,16-,19?,20+/m1/s1
InChIKeyGTKLWYBEDOBUFL-KYMJUBTFSA-N
XLogP0.39
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70017410
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 68586747) is (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@]1(C23CC4CC(CC(C4)C2)C3)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GTKLWYBEDOBUFL-KYMJUBTFSA-N. The full InChI is InChI=1S/C20H27N5O4/c21-17-14-18(23-8-22-17)25(9-24-14)20(16(28)15(27)13(7-26)29-20)19-4-10-1-11(5-19)3-12(2-10)6-19/h8-13,15-16,26-28H,1-7H2,(H2,21,22,23)/t10?,11?,12?,13-,15-,16-,19?,20+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.47 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68586747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).