[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea

C18H19ClIN7O5 — CID 90800194

IUPAC[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
SMILESNC(=O)N[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C18H19ClIN7O5/c19-16-24-13(22-5-8-2-1-3-9(20)4-8)11-14(25-16)27(7-23-11)15-12(29)18(31,26-17(21)30)10(6-28)32-15/h1-4,7,10,12,15,28-29,31H,5-6H2,(H3,21,26,30)(H,22,24,25)/t10-,12+,15-,18-/m1/s1
InChIKeyQBABRGWQPTZHDG-YFRNRWJPSA-N
MW575.75 g/mol
LogP0.30
Rot. Bonds6

About [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea

[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea (PubChem CID 90800194) has the molecular formula C18H19ClIN7O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
PubChem CID90800194
Molecular FormulaC18H19ClIN7O5
Molecular Weight575.75 g/mol
Exact Mass575.02
IUPAC Name[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
SMILESNC(=O)N[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C18H19ClIN7O5/c19-16-24-13(22-5-8-2-1-3-9(20)4-8)11-14(25-16)27(7-23-11)15-12(29)18(31,26-17(21)30)10(6-28)32-15/h1-4,7,10,12,15,28-29,31H,5-6H2,(H3,21,26,30)(H,22,24,25)/t10-,12+,15-,18-/m1/s1
InChIKeyQBABRGWQPTZHDG-YFRNRWJPSA-N
XLogP0.30
TPSA180.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea 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-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
(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)-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
(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-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
(2R,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylselenolane-2-carboxamide
CID 142736873
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
CID 101334767
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
4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 58840827
(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 86601631
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea?
The IUPAC name of [(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) is [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea?
The canonical SMILES for [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea is NC(=O)N[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea?
The InChIKey is QBABRGWQPTZHDG-YFRNRWJPSA-N. The full InChI is InChI=1S/C18H19ClIN7O5/c19-16-24-13(22-5-8-2-1-3-9(20)4-8)11-14(25-16)27(7-23-11)15-12(29)18(31,26-17(21)30)10(6-28)32-15/h1-4,7,10,12,15,28-29,31H,5-6H2,(H3,21,26,30)(H,22,24,25)/t10-,12+,15-,18-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea?
[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea has a molecular weight of 575.75 g/mol, XLogP of 0.30, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea is sourced from PubChem (CID 90800194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).