[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate

C15H20IN5O5 — CID 100938196

IUPAC[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@@H]1I
InChIInChI=1S/C15H20IN5O5/c1-14(2,3)13(24)26-15(10(16)9(23)7(4-22)25-15)21-6-20-8-11(17)18-5-19-12(8)21/h5-7,9-10,22-23H,4H2,1-3H3,(H2,17,18,19)/t7-,9-,10+,15+/m1/s1
InChIKeyASBXYGPQWYOBSY-JWUPAISJSA-N
MW477.26 g/mol
LogP0.16
Rot. Bonds3

About [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate

[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 100938196) has the molecular formula C15H20IN5O5 and a molecular weight of 477.26 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID100938196
Molecular FormulaC15H20IN5O5
Molecular Weight477.26 g/mol
Exact Mass477.05
IUPAC Name[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@@H]1I
InChIInChI=1S/C15H20IN5O5/c1-14(2,3)13(24)26-15(10(16)9(23)7(4-22)25-15)21-6-20-8-11(17)18-5-19-12(8)21/h5-7,9-10,22-23H,4H2,1-3H3,(H2,17,18,19)/t7-,9-,10+,15+/m1/s1
InChIKeyASBXYGPQWYOBSY-JWUPAISJSA-N
XLogP0.16
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 145099504
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
CID 68960926
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl] 2,2-dimethylpropanoate
CID 23240896
(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
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87534735

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate (CID 100938196) is [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@@H]1I.
What is the InChIKey of [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ASBXYGPQWYOBSY-JWUPAISJSA-N. The full InChI is InChI=1S/C15H20IN5O5/c1-14(2,3)13(24)26-15(10(16)9(23)7(4-22)25-15)21-6-20-8-11(17)18-5-19-12(8)21/h5-7,9-10,22-23H,4H2,1-3H3,(H2,17,18,19)/t7-,9-,10+,15+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate?
[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 477.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 100938196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).