(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile

C12H14N6O3 — CID 58013914

IUPAC(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
SMILESC[C@@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C#N)(CO)[C@H]1O
InChIInChI=1S/C12H14N6O3/c1-6-8(20)12(2-13,3-19)21-11(6)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11+,12+/m0/s1
InChIKeyDVGYVTJKLNVTDV-IVOXQJEKSA-N
MW290.28 g/mol
LogP-0.81
Rot. Bonds2

About (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile

(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile (PubChem CID 58013914) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
PubChem CID58013914
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
SMILESC[C@@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C#N)(CO)[C@H]1O
InChIInChI=1S/C12H14N6O3/c1-6-8(20)12(2-13,3-19)21-11(6)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11+,12+/m0/s1
InChIKeyDVGYVTJKLNVTDV-IVOXQJEKSA-N
XLogP-0.81
TPSA143.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile with MolForge

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Related Compounds

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
CID 159573490
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile (CID 58013914) is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile is C[C@@H]1[C@H](n2cnc3c(N)ncnc32)O[C@](C#N)(CO)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The InChIKey is DVGYVTJKLNVTDV-IVOXQJEKSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-6-8(20)12(2-13,3-19)21-11(6)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11+,12+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile has a molecular weight of 290.28 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile is sourced from PubChem (CID 58013914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).