(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol

C21H19ClFN7O2 — CID 155390272

IUPAC(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol
SMILESNc1nc2cc(CCC3=C[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7O2/c22-12-6-11-13(23)3-9(4-14(11)29-19(12)24)1-2-10-5-15(18(32)17(10)31)30-8-28-16-20(25)26-7-27-21(16)30/h3-8,15,17-18,31-32H,1-2H2,(H2,24,29)(H2,25,26,27)/t15-,17-,18+/m1/s1
InChIKeyFRQIXUZKRWPLNM-NXHRZFHOSA-N
MW455.88 g/mol
LogP2.17
Rot. Bonds4

About (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol (PubChem CID 155390272) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol
PubChem CID155390272
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol
SMILESNc1nc2cc(CCC3=C[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7O2/c22-12-6-11-13(23)3-9(4-14(11)29-19(12)24)1-2-10-5-15(18(32)17(10)31)30-8-28-16-20(25)26-7-27-21(16)30/h3-8,15,17-18,31-32H,1-2H2,(H2,24,29)(H2,25,26,27)/t15-,17-,18+/m1/s1
InChIKeyFRQIXUZKRWPLNM-NXHRZFHOSA-N
XLogP2.17
TPSA148.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol (CID 155390272) is (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol is Nc1nc2cc(CCC3=C[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.
What is the InChIKey of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol?
The InChIKey is FRQIXUZKRWPLNM-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c22-12-6-11-13(23)3-9(4-14(11)29-19(12)24)1-2-10-5-15(18(32)17(10)31)30-8-28-16-20(25)26-7-27-21(16)30/h3-8,15,17-18,31-32H,1-2H2,(H2,24,29)(H2,25,26,27)/t15-,17-,18+/m1/s1.
What are the key properties of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 455.88 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 155390272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).