2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C26H36N6O4 — CID 18348463

IUPAC2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(NCCc4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C26H36N6O4/c1-35-15-19-22(33)23(34)26(36-19)32-16-29-21-24(27-13-12-17-8-4-2-5-9-17)30-20(31-25(21)32)14-28-18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19,22-23,26,28,33-34H,3,6-7,10-15H2,1H3,(H,27,30,31)
InChIKeyWWARINLUWNIQBQ-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.17
Rot. Bonds10

About 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 18348463) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID18348463
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(NCCc4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C26H36N6O4/c1-35-15-19-22(33)23(34)26(36-19)32-16-29-21-24(27-13-12-17-8-4-2-5-9-17)30-20(31-25(21)32)14-28-18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19,22-23,26,28,33-34H,3,6-7,10-15H2,1H3,(H,27,30,31)
InChIKeyWWARINLUWNIQBQ-UHFFFAOYSA-N
XLogP2.17
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 59035889
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile
CID 159354822
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
CID 59035914

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 18348463) is 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COCC1OC(n2cnc3c(NCCc4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O.
What is the InChIKey of 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is WWARINLUWNIQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-35-15-19-22(33)23(34)26(36-19)32-16-29-21-24(27-13-12-17-8-4-2-5-9-17)30-20(31-25(21)32)14-28-18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19,22-23,26,28,33-34H,3,6-7,10-15H2,1H3,(H,27,30,31).
What are the key properties of 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 496.61 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18348463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).