(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C26H35N5O5 — CID 90768167

IUPAC(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)(C)c1ccc(COc2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1
InChIInChI=1S/C26H35N5O5/c1-26(2,3)16-10-8-15(9-11-16)13-35-25-29-22(28-17-6-4-5-7-17)19-23(30-25)31(14-27-19)24-21(34)20(33)18(12-32)36-24/h8-11,14,17-18,20-21,24,32-34H,4-7,12-13H2,1-3H3,(H,28,29,30)/t18-,20?,21?,24-/m1/s1
InChIKeyWTNYCOGDHLYJTJ-LBQDIGMFSA-N
MW497.60 g/mol
LogP2.67
Rot. Bonds7

About (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90768167) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID90768167
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)(C)c1ccc(COc2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1
InChIInChI=1S/C26H35N5O5/c1-26(2,3)16-10-8-15(9-11-16)13-35-25-29-22(28-17-6-4-5-7-17)19-23(30-25)31(14-27-19)24-21(34)20(33)18(12-32)36-24/h8-11,14,17-18,20-21,24,32-34H,4-7,12-13H2,1-3H3,(H,28,29,30)/t18-,20?,21?,24-/m1/s1
InChIKeyWTNYCOGDHLYJTJ-LBQDIGMFSA-N
XLogP2.67
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-(3,5-dimethylpyrazol-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68850976
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 90768167) is (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)(C)c1ccc(COc2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)cc1.
What is the InChIKey of (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WTNYCOGDHLYJTJ-LBQDIGMFSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-26(2,3)16-10-8-15(9-11-16)13-35-25-29-22(28-17-6-4-5-7-17)19-23(30-25)31(14-27-19)24-21(34)20(33)18(12-32)36-24/h8-11,14,17-18,20-21,24,32-34H,4-7,12-13H2,1-3H3,(H,28,29,30)/t18-,20?,21?,24-/m1/s1.
What are the key properties of (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 497.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90768167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).