(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C18H18IN5O4 — CID 68558085

IUPAC(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@H]2O
InChIInChI=1S/C18H18IN5O4/c19-11-3-1-2-10(4-11)5-20-15-12-16(22-8-21-15)24(9-23-12)17-13-14(26)18(6-25,28-17)7-27-13/h1-4,8-9,13-14,17,25-26H,5-7H2,(H,20,21,22)/t13-,14-,17-,18+/m1/s1
InChIKeyHDNRZMZGFPIXML-DTDBQYNISA-N
MW495.28 g/mol
LogP1.06
Rot. Bonds5

About (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 68558085) has the molecular formula C18H18IN5O4 and a molecular weight of 495.28 g/mol. Its IUPAC name is (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID68558085
Molecular FormulaC18H18IN5O4
Molecular Weight495.28 g/mol
Exact Mass495.04
IUPAC Name(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@H]2O
InChIInChI=1S/C18H18IN5O4/c19-11-3-1-2-10(4-11)5-20-15-12-16(22-8-21-15)24(9-23-12)17-13-14(26)18(6-25,28-17)7-27-13/h1-4,8-9,13-14,17,25-26H,5-7H2,(H,20,21,22)/t13-,14-,17-,18+/m1/s1
InChIKeyHDNRZMZGFPIXML-DTDBQYNISA-N
XLogP1.06
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol with MolForge

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Related Compounds

2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 24997269
(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 24997872
(2R,3R,4S)-3,4-dihydroxy-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-1-oxa-7-azaspiro[4.4]nonan-6-one
CID 10369458
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
CID 59229615
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 90797631
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 68558085) is (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol is OC[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@H]2O.
What is the InChIKey of (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is HDNRZMZGFPIXML-DTDBQYNISA-N. The full InChI is InChI=1S/C18H18IN5O4/c19-11-3-1-2-10(4-11)5-20-15-12-16(22-8-21-15)24(9-23-12)17-13-14(26)18(6-25,28-17)7-27-13/h1-4,8-9,13-14,17,25-26H,5-7H2,(H,20,21,22)/t13-,14-,17-,18+/m1/s1.
What are the key properties of (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 495.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 68558085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).