(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H27N5O5 — CID 46874471

IUPAC(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1
InChIKeyVHMUQIWMOXQFBP-JVCSGSNQSA-N
MW393.44 g/mol
LogP0.37
Rot. Bonds6

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

(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874471) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874471
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1
InChIKeyVHMUQIWMOXQFBP-JVCSGSNQSA-N
XLogP0.37
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3R,4S,5R)-2-(6-amino-2-propoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bicyclo[2.2.1]heptane
CID 121486738
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
2-(2-cyclodecylethoxy)-9-(5-methyloxolan-2-yl)purin-6-amine
CID 143563360
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10738426
(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 68936813

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874471) is (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VHMUQIWMOXQFBP-JVCSGSNQSA-N. The full InChI is InChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1.
What are the key properties of (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 393.44 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).