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

C24H25N5O5 — CID 70419604

IUPAC(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N5O5/c30-11-17-19(31)20(32)23(34-17)29-14-28-18-21(26-13-27-22(18)29)25-12-24(33,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,30-33H,11-12H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1
InChIKeySPOYEZUGDYDTDS-ZDXOVATRSA-N
MW463.49 g/mol
LogP0.79
Rot. Bonds7

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

(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70419604) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70419604
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N5O5/c30-11-17-19(31)20(32)23(34-17)29-14-28-18-21(26-13-27-22(18)29)25-12-24(33,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,30-33H,11-12H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1
InChIKeySPOYEZUGDYDTDS-ZDXOVATRSA-N
XLogP0.79
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-phenylcyclopropyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 15611191
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399382

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70419604) is (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SPOYEZUGDYDTDS-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H25N5O5/c30-11-17-19(31)20(32)23(34-17)29-14-28-18-21(26-13-27-22(18)29)25-12-24(33,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,30-33H,11-12H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 463.49 g/mol, XLogP of 0.79, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70419604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).