5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

C20H20ClIN6O4 — CID 56664357

IUPAC5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NC1CC1)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C20H20ClIN6O4/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27)
InChIKeyXFRIURDJLKDYGF-UHFFFAOYSA-N
MW570.78 g/mol
LogP1.59
Rot. Bonds6

About 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 56664357) has the molecular formula C20H20ClIN6O4 and a molecular weight of 570.78 g/mol. Its IUPAC name is 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID56664357
Molecular FormulaC20H20ClIN6O4
Molecular Weight570.78 g/mol
Exact Mass570.03
IUPAC Name5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NC1CC1)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C20H20ClIN6O4/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27)
InChIKeyXFRIURDJLKDYGF-UHFFFAOYSA-N
XLogP1.59
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 10896988
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(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-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(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
(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
(2R,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylselenolane-2-carboxamide
CID 142736873
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
CID 90800194

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (CID 56664357) is 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is O=C(NC1CC1)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is XFRIURDJLKDYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClIN6O4/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27).
What are the key properties of 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 56664357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).