(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol

C13H17IN4O5 — CID 90163784

IUPAC(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol
SMILESCOc1nc(C)nc2c1nc(I)n2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H17IN4O5/c1-5-15-9-7(10(16-5)22-3)17-12(14)18(9)11-13(2,21)8(20)6(4-19)23-11/h6,8,11,19-21H,4H2,1-3H3/t6-,8-,11?,13-/m1/s1
InChIKeyXYUIPWPHUQEEBT-USXOJEKESA-N
MW436.21 g/mol
LogP-0.25
Rot. Bonds3

About (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol

(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol (PubChem CID 90163784) has the molecular formula C13H17IN4O5 and a molecular weight of 436.21 g/mol. Its IUPAC name is (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol
PubChem CID90163784
Molecular FormulaC13H17IN4O5
Molecular Weight436.21 g/mol
Exact Mass436.02
IUPAC Name(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol
SMILESCOc1nc(C)nc2c1nc(I)n2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H17IN4O5/c1-5-15-9-7(10(16-5)22-3)17-12(14)18(9)11-13(2,21)8(20)6(4-19)23-11/h6,8,11,19-21H,4H2,1-3H3/t6-,8-,11?,13-/m1/s1
InChIKeyXYUIPWPHUQEEBT-USXOJEKESA-N
XLogP-0.25
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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O6-Methyl-2'-deoxyguanosine
CID 73317
[(2S,3S,5R)-5-(2-amino-6-methoxy-purin-9-yl)-3-azido-tetrahydrofuran-2-yl]methanol
CID 476438
2-Amino-9-(2-C-cyano-2-deoxy-|A-D-arabinopentofuranosyl)-6-methoxypurine
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9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 45100790
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 45100792
2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(2,2-dimethylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
CID 56926616
2-(2-Amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 248862
6-Methoxypurine arabinoside
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol (CID 90163784) is (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol is COc1nc(C)nc2c1nc(I)n2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol?
The InChIKey is XYUIPWPHUQEEBT-USXOJEKESA-N. The full InChI is InChI=1S/C13H17IN4O5/c1-5-15-9-7(10(16-5)22-3)17-12(14)18(9)11-13(2,21)8(20)6(4-19)23-11/h6,8,11,19-21H,4H2,1-3H3/t6-,8-,11?,13-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol?
(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol has a molecular weight of 436.21 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 90163784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).