(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol

C19H23N5O5 — CID 86676865

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc([C@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23N5O5/c1-10(11-4-3-5-12(6-11)28-2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)29-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t10-,13+,15+,16+,19+/m0/s1
InChIKeyWOGMPRPPPAAONC-OJMQJXDZSA-N
MW401.42 g/mol
LogP0.62
Rot. Bonds6

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 86676865) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID86676865
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cccc([C@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23N5O5/c1-10(11-4-3-5-12(6-11)28-2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)29-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t10-,13+,15+,16+,19+/m0/s1
InChIKeyWOGMPRPPPAAONC-OJMQJXDZSA-N
XLogP0.62
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
(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
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-phenylethyl]amino]purin-9-yl]oxolan-3-yl]-2-phenoxyacetamide
CID 11145572
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol (CID 86676865) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol is COc1cccc([C@H](C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is WOGMPRPPPAAONC-OJMQJXDZSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-10(11-4-3-5-12(6-11)28-2)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)29-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t10-,13+,15+,16+,19+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 401.42 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 86676865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).