3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide

C18H20IN7O4 — CID 175465026

IUPAC3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
SMILESCNNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O
InChIInChI=1S/C18H20IN7O4/c1-20-25-17(29)14-12(27)13(28)18(30-14)26-8-24-11-15(22-7-23-16(11)26)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,20,27-28H,6H2,1H3,(H,25,29)(H,21,22,23)
InChIKeyIHZMNWQZKZYKTM-UHFFFAOYSA-N
MW525.31 g/mol
LogP-0.09
Rot. Bonds6

About 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide

3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide (PubChem CID 175465026) has the molecular formula C18H20IN7O4 and a molecular weight of 525.31 g/mol. Its IUPAC name is 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide.

Molecular Properties

Compound Name3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
PubChem CID175465026
Molecular FormulaC18H20IN7O4
Molecular Weight525.31 g/mol
Exact Mass525.06
IUPAC Name3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
SMILESCNNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O
InChIInChI=1S/C18H20IN7O4/c1-20-25-17(29)14-12(27)13(28)18(30-14)26-8-24-11-15(22-7-23-16(11)26)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,20,27-28H,6H2,1H3,(H,25,29)(H,21,22,23)
InChIKeyIHZMNWQZKZYKTM-UHFFFAOYSA-N
XLogP-0.09
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide 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

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
CID 59649275
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylthiolane-2-carboxamide
CID 142745689
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide?
The IUPAC name of 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide (CID 175465026) is 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide.
What is the SMILES notation for 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide?
The canonical SMILES for 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide is CNNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O.
What is the InChIKey of 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide?
The InChIKey is IHZMNWQZKZYKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN7O4/c1-20-25-17(29)14-12(27)13(28)18(30-14)26-8-24-11-15(22-7-23-16(11)26)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,20,27-28H,6H2,1H3,(H,25,29)(H,21,22,23).
What are the key properties of 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide?
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide has a molecular weight of 525.31 g/mol, XLogP of -0.09, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide is sourced from PubChem (CID 175465026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).