9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one

C10H11IN4O4 — CID 141239616

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one
SMILESO=C1N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC12I
InChIInChI=1S/C10H11IN4O4/c11-10-8(12-3-13-9(10)18)15(4-14-10)7-1-5(17)6(2-16)19-7/h3-7,16-17H,1-2H2/t5-,6+,7+,10?/m0/s1
InChIKeyDFSUJVMSUXABFD-PLDAJOQYSA-N
MW378.13 g/mol
LogP-1.10
Rot. Bonds2

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one (PubChem CID 141239616) has the molecular formula C10H11IN4O4 and a molecular weight of 378.13 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one
PubChem CID141239616
Molecular FormulaC10H11IN4O4
Molecular Weight378.13 g/mol
Exact Mass377.98
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one
SMILESO=C1N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC12I
InChIInChI=1S/C10H11IN4O4/c11-10-8(12-3-13-9(10)18)15(4-14-10)7-1-5(17)6(2-16)19-7/h3-7,16-17H,1-2H2/t5-,6+,7+,10?/m0/s1
InChIKeyDFSUJVMSUXABFD-PLDAJOQYSA-N
XLogP-1.10
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.13
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 138811082
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one
CID 57148568
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-ol
CID 149159017
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
CID 172653397
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-6,8-dione
CID 101416872
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one
CID 158369816

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one (CID 141239616) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one is O=C1N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC12I.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one?
The InChIKey is DFSUJVMSUXABFD-PLDAJOQYSA-N. The full InChI is InChI=1S/C10H11IN4O4/c11-10-8(12-3-13-9(10)18)15(4-14-10)7-1-5(17)6(2-16)19-7/h3-7,16-17H,1-2H2/t5-,6+,7+,10?/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one has a molecular weight of 378.13 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one is sourced from PubChem (CID 141239616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).