(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

C14H22N6O3 — CID 102504508

IUPAC(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N(C)C)[C@H]1O
InChIInChI=1S/C14H22N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21-22H,5H2,1-4H3/t8-,10-,11-,14-/m1/s1
InChIKeyFVAFDWFKXAPLDQ-IDTAVKCVSA-N
MW322.37 g/mol
LogP-0.93
Rot. Bonds4

About (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 102504508) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID102504508
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N(C)C)[C@H]1O
InChIInChI=1S/C14H22N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21-22H,5H2,1-4H3/t8-,10-,11-,14-/m1/s1
InChIKeyFVAFDWFKXAPLDQ-IDTAVKCVSA-N
XLogP-0.93
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 102504508) is (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N(C)C)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is FVAFDWFKXAPLDQ-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21-22H,5H2,1-4H3/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 322.37 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 102504508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).