(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H23N7O5 — CID 87846202

IUPAC(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)OCCC1(n2cnc3c(N)nc(N)nc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H23N7O5/c1-20(2)25-4-3-14(10(24)9(23)7(5-22)26-14)21-6-17-8-11(15)18-13(16)19-12(8)21/h6-7,9-10,22-24H,3-5H2,1-2H3,(H4,15,16,18,19)/t7-,9-,10-,14?/m1/s1
InChIKeyUHIDHKJHLXIJJE-FBFHGVSZSA-N
MW369.38 g/mol
LogP-2.36
Rot. Bonds6

About (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 87846202) has the molecular formula C14H23N7O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID87846202
Molecular FormulaC14H23N7O5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Name(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)OCCC1(n2cnc3c(N)nc(N)nc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H23N7O5/c1-20(2)25-4-3-14(10(24)9(23)7(5-22)26-14)21-6-17-8-11(15)18-13(16)19-12(8)21/h6-7,9-10,22-24H,3-5H2,1-2H3,(H4,15,16,18,19)/t7-,9-,10-,14?/m1/s1
InChIKeyUHIDHKJHLXIJJE-FBFHGVSZSA-N
XLogP-2.36
TPSA178.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.38
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 140693358
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 174874829
ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid
CID 70465334
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol
CID 123145266

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 87846202) is (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)OCCC1(n2cnc3c(N)nc(N)nc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UHIDHKJHLXIJJE-FBFHGVSZSA-N. The full InChI is InChI=1S/C14H23N7O5/c1-20(2)25-4-3-14(10(24)9(23)7(5-22)26-14)21-6-17-8-11(15)18-13(16)19-12(8)21/h6-7,9-10,22-24H,3-5H2,1-2H3,(H4,15,16,18,19)/t7-,9-,10-,14?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 369.38 g/mol, XLogP of -2.36, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 87846202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).