(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol

C13H15N5O4 — CID 66556043

IUPAC(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
SMILESC=C=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O4/c1-2-3-13(21)9(20)7(4-19)22-12(13)18-6-17-8-10(14)15-5-16-11(8)18/h3,5-7,9,12,19-21H,1,4H2,(H2,14,15,16)/t7-,9-,12-,13-/m1/s1
InChIKeyJHKNCOZHIVKXJO-NHULRPGXSA-N
MW305.29 g/mol
LogP-1.27
Rot. Bonds3

About (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol (PubChem CID 66556043) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
PubChem CID66556043
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
SMILESC=C=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O4/c1-2-3-13(21)9(20)7(4-19)22-12(13)18-6-17-8-10(14)15-5-16-11(8)18/h3,5-7,9,12,19-21H,1,4H2,(H2,14,15,16)/t7-,9-,12-,13-/m1/s1
InChIKeyJHKNCOZHIVKXJO-NHULRPGXSA-N
XLogP-1.27
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 66556212
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 91299251
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol (CID 66556043) is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol is C=C=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol?
The InChIKey is JHKNCOZHIVKXJO-NHULRPGXSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-2-3-13(21)9(20)7(4-19)22-12(13)18-6-17-8-10(14)15-5-16-11(8)18/h3,5-7,9,12,19-21H,1,4H2,(H2,14,15,16)/t7-,9-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol has a molecular weight of 305.29 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol is sourced from PubChem (CID 66556043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).