(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C20H21ClIN7O3 — CID 73355960

IUPAC(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)c(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C20H21ClIN7O3/c1-24-18(32)20-5-9(20)13(14(30)15(20)31)29-7-26-12-16(27-19(21)28-17(12)29)25-6-8-2-3-11(23)10(22)4-8/h2-4,7,9,13-15,30-31H,5-6,23H2,1H3,(H,24,32)(H,25,27,28)/t9-,13-,14+,15+,20-/m1/s1
InChIKeyQCQJRAODDRNEQU-OQVYSTTDSA-N
MW569.79 g/mol
LogP1.31
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 73355960) has the molecular formula C20H21ClIN7O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID73355960
Molecular FormulaC20H21ClIN7O3
Molecular Weight569.79 g/mol
Exact Mass569.04
IUPAC Name(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)c(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C20H21ClIN7O3/c1-24-18(32)20-5-9(20)13(14(30)15(20)31)29-7-26-12-16(27-19(21)28-17(12)29)25-6-8-2-3-11(23)10(22)4-8/h2-4,7,9,13-15,30-31H,5-6,23H2,1H3,(H,24,32)(H,25,27,28)/t9-,13-,14+,15+,20-/m1/s1
InChIKeyQCQJRAODDRNEQU-OQVYSTTDSA-N
XLogP1.31
TPSA151.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 73355960) is (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)c(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QCQJRAODDRNEQU-OQVYSTTDSA-N. The full InChI is InChI=1S/C20H21ClIN7O3/c1-24-18(32)20-5-9(20)13(14(30)15(20)31)29-7-26-12-16(27-19(21)28-17(12)29)25-6-8-2-3-11(23)10(22)4-8/h2-4,7,9,13-15,30-31H,5-6,23H2,1H3,(H,24,32)(H,25,27,28)/t9-,13-,14+,15+,20-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 569.79 g/mol, XLogP of 1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 73355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).