(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C17H25N5O4 — CID 46876783

IUPAC(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)C(n2cnc3c(NC4CCCCC4)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16?,17-/m1/s1
InChIKeyAACDCSBTWQKCLH-GTDOIWMZSA-N
MW363.42 g/mol
LogP0.57
Rot. Bonds4

About (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 46876783) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID46876783
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)C(n2cnc3c(NC4CCCCC4)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16?,17-/m1/s1
InChIKeyAACDCSBTWQKCLH-GTDOIWMZSA-N
XLogP0.57
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 44582724
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
CID 10430618
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
CID 5273514
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
CID 46877243
(2R,3R,4R,5R)-2-[6-[(2,2-dimethyl-1,3-dioxan-4-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 121486762

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 46876783) is (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@]1(O)C(n2cnc3c(NC4CCCCC4)ncnc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is AACDCSBTWQKCLH-GTDOIWMZSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16?,17-/m1/s1.
What are the key properties of (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 363.42 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 46876783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).