(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol

C15H19N5O4 — CID 121478616

IUPAC(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol
SMILESC=CC[C@@]1(O)C(O)C(CO)OC1n1cnc2c(C=C)nc(N)nc21
InChIInChI=1S/C15H19N5O4/c1-3-5-15(23)11(22)9(6-21)24-13(15)20-7-17-10-8(4-2)18-14(16)19-12(10)20/h3-4,7,9,11,13,21-23H,1-2,5-6H2,(H2,16,18,19)/t9?,11?,13?,15-/m1/s1
InChIKeyHRGLWKOGNMMIPB-PULWUANESA-N
MW333.35 g/mol
LogP-0.39
Rot. Bonds5

About (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol

(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol (PubChem CID 121478616) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol
PubChem CID121478616
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol
SMILESC=CC[C@@]1(O)C(O)C(CO)OC1n1cnc2c(C=C)nc(N)nc21
InChIInChI=1S/C15H19N5O4/c1-3-5-15(23)11(22)9(6-21)24-13(15)20-7-17-10-8(4-2)18-14(16)19-12(10)20/h3-4,7,9,11,13,21-23H,1-2,5-6H2,(H2,16,18,19)/t9?,11?,13?,15-/m1/s1
InChIKeyHRGLWKOGNMMIPB-PULWUANESA-N
XLogP-0.39
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol?
The IUPAC name of (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol (CID 121478616) is (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol.
What is the SMILES notation for (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol?
The canonical SMILES for (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol is C=CC[C@@]1(O)C(O)C(CO)OC1n1cnc2c(C=C)nc(N)nc21.
What is the InChIKey of (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol?
The InChIKey is HRGLWKOGNMMIPB-PULWUANESA-N. The full InChI is InChI=1S/C15H19N5O4/c1-3-5-15(23)11(22)9(6-21)24-13(15)20-7-17-10-8(4-2)18-14(16)19-12(10)20/h3-4,7,9,11,13,21-23H,1-2,5-6H2,(H2,16,18,19)/t9?,11?,13?,15-/m1/s1.
What are the key properties of (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol?
(3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol has a molecular weight of 333.35 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-amino-6-ethenylpurin-9-yl)-5-(hydroxymethyl)-3-prop-2-enyloxolane-3,4-diol is sourced from PubChem (CID 121478616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).