[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite

C12H14IN5O3 — CID 137160203

IUPAC[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
SMILESC=C1[C@H](COI)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H14IN5O3/c1-5-6(3-21-13)8(19)2-7(5)18-4-15-9-10(18)16-12(14)17-11(9)20/h4,6-8,19H,1-3H2,(H3,14,16,17,20)/t6-,7-,8-/m0/s1
InChIKeyHTPLNWCKVASEHQ-FXQIFTODSA-N
MW403.18 g/mol
LogP0.55
Rot. Bonds3

About [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite

[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite (PubChem CID 137160203) has the molecular formula C12H14IN5O3 and a molecular weight of 403.18 g/mol. Its IUPAC name is [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite.

Molecular Properties

Compound Name[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
PubChem CID137160203
Molecular FormulaC12H14IN5O3
Molecular Weight403.18 g/mol
Exact Mass403.01
IUPAC Name[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
SMILESC=C1[C@H](COI)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H14IN5O3/c1-5-6(3-21-13)8(19)2-7(5)18-4-15-9-10(18)16-12(14)17-11(9)20/h4,6-8,19H,1-3H2,(H3,14,16,17,20)/t6-,7-,8-/m0/s1
InChIKeyHTPLNWCKVASEHQ-FXQIFTODSA-N
XLogP0.55
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
CID 172874084
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite?
The IUPAC name of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite (CID 137160203) is [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite.
What is the SMILES notation for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite?
The canonical SMILES for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite is C=C1[C@H](COI)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite?
The InChIKey is HTPLNWCKVASEHQ-FXQIFTODSA-N. The full InChI is InChI=1S/C12H14IN5O3/c1-5-6(3-21-13)8(19)2-7(5)18-4-15-9-10(18)16-12(14)17-11(9)20/h4,6-8,19H,1-3H2,(H3,14,16,17,20)/t6-,7-,8-/m0/s1.
What are the key properties of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite?
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite has a molecular weight of 403.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite is sourced from PubChem (CID 137160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).