(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol

C13H17N5O5 — CID 154073541

IUPAC(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol
SMILESCOC=C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-13(21)9(20)8(6(19)3-22-2)23-12(13)18-5-17-7-10(14)15-4-16-11(7)18/h3-5,8-9,12,19-21H,1-2H3,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1
InChIKeyUDDDHUKJTAXYMM-NRMKKVEVSA-N
MW323.31 g/mol
LogP-0.54
Rot. Bonds3

About (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol (PubChem CID 154073541) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol
PubChem CID154073541
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol
SMILESCOC=C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-13(21)9(20)8(6(19)3-22-2)23-12(13)18-5-17-7-10(14)15-4-16-11(7)18/h3-5,8-9,12,19-21H,1-2H3,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1
InChIKeyUDDDHUKJTAXYMM-NRMKKVEVSA-N
XLogP-0.54
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 160863617
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11168324
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol
CID 71101930
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol (CID 154073541) is (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol is COC=C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol?
The InChIKey is UDDDHUKJTAXYMM-NRMKKVEVSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-13(21)9(20)8(6(19)3-22-2)23-12(13)18-5-17-7-10(14)15-4-16-11(7)18/h3-5,8-9,12,19-21H,1-2H3,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol has a molecular weight of 323.31 g/mol, XLogP of -0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 154073541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).