(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol

C19H23N5O5 — CID 68960926

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
SMILESCC(CO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H23N5O5/c1-11(12-5-3-2-4-6-12)8-28-19(16(27)15(26)13(7-25)29-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-6,9-11,13,15-16,25-27H,7-8H2,1H3,(H2,20,21,22)/t11?,13-,15-,16-,19-/m1/s1
InChIKeyZFLXTFMCUUFBQT-UVCRECLJSA-N
MW401.42 g/mol
LogP-0.05
Rot. Bonds6

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol (PubChem CID 68960926) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
PubChem CID68960926
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
SMILESCC(CO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H23N5O5/c1-11(12-5-3-2-4-6-12)8-28-19(16(27)15(26)13(7-25)29-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-6,9-11,13,15-16,25-27H,7-8H2,1H3,(H2,20,21,22)/t11?,13-,15-,16-,19-/m1/s1
InChIKeyZFLXTFMCUUFBQT-UVCRECLJSA-N
XLogP-0.05
TPSA148.77 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 ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869186
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
CID 70869217
[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
CID 100938196

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol (CID 68960926) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol is CC(CO[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol?
The InChIKey is ZFLXTFMCUUFBQT-UVCRECLJSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-11(12-5-3-2-4-6-12)8-28-19(16(27)15(26)13(7-25)29-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-6,9-11,13,15-16,25-27H,7-8H2,1H3,(H2,20,21,22)/t11?,13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol has a molecular weight of 401.42 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol is sourced from PubChem (CID 68960926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).