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

C27H31N5O6 — CID 100968488

IUPAC(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H31N5O6/c1-15-4-6-16(7-5-15)20(17-8-18(36-2)10-19(9-17)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
InChIKeyPIWTYNHBBWJQNP-FOYDDCNASA-N
MW521.57 g/mol
LogP2.01
Rot. Bonds9

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

(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 100968488) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID100968488
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H31N5O6/c1-15-4-6-16(7-5-15)20(17-8-18(36-2)10-19(9-17)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
InChIKeyPIWTYNHBBWJQNP-FOYDDCNASA-N
XLogP2.01
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874163
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 100968488) is (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(C)cc2)c1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PIWTYNHBBWJQNP-FOYDDCNASA-N. The full InChI is InChI=1S/C27H31N5O6/c1-15-4-6-16(7-5-15)20(17-8-18(36-2)10-19(9-17)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 521.57 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 100968488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).