(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol

C19H27N5O4 — CID 141279232

IUPAC(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
SMILESCC(C)=C(O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27N5O4/c1-10(2)13(25)16-14(26)15(27)19(28-16)24-9-22-12-17(20-8-21-18(12)24)23-11-6-4-3-5-7-11/h8-9,11,14-16,19,25-27H,3-7H2,1-2H3,(H,20,21,23)/t14-,15+,16+,19+/m0/s1
InChIKeyIUCLUTCRKCEVTR-WFXMFSGNSA-N
MW389.46 g/mol
LogP2.04
Rot. Bonds4

About (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol (PubChem CID 141279232) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
PubChem CID141279232
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
SMILESCC(C)=C(O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27N5O4/c1-10(2)13(25)16-14(26)15(27)19(28-16)24-9-22-12-17(20-8-21-18(12)24)23-11-6-4-3-5-7-11/h8-9,11,14-16,19,25-27H,3-7H2,1-2H3,(H,20,21,23)/t14-,15+,16+,19+/m0/s1
InChIKeyIUCLUTCRKCEVTR-WFXMFSGNSA-N
XLogP2.04
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3R,4S,5R)-4-amino-2-[6-(cyclopentylamino)purin-9-yl]-5-methyloxolan-3-ol
CID 175676425
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
(2R,3R,4R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-phenylethenyl)oxolane-3,4-diol
CID 69466504

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol (CID 141279232) is (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol is CC(C)=C(O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol?
The InChIKey is IUCLUTCRKCEVTR-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-10(2)13(25)16-14(26)15(27)19(28-16)24-9-22-12-17(20-8-21-18(12)24)23-11-6-4-3-5-7-11/h8-9,11,14-16,19,25-27H,3-7H2,1-2H3,(H,20,21,23)/t14-,15+,16+,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol has a molecular weight of 389.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol is sourced from PubChem (CID 141279232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).