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130464-67-4 | 6H-Purin-6-one, 2-amino-9-[2,3-bis(hydroxymethyl)cyclobutyl]-8-bromo-1,9-dihydro-
CAS No: 130464-67-4 Catalog No: AG000UGB MDL No:
Product Description
Catalog Number:
AG000UGB
Chemical Name:
6H-Purin-6-one, 2-amino-9-[2,3-bis(hydroxymethyl)cyclobutyl]-8-bromo-1,9-dihydro-
CAS Number:
130464-67-4
Molecular Formula:
C11H14BrN5O3
Molecular Weight:
344.1646
IUPAC Name:
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-8-bromo-1H-purin-6-one
InChI:
InChI=1S/C11H14BrN5O3/c12-10-14-7-8(15-11(13)16-9(7)20)17(10)6-1-4(2-18)5(6)3-19/h4-6,18-19H,1-3H2,(H3,13,15,16,20)/t4-,5-,6-/m1/s1
InChI Key:
MTEYZYGTNULZRR-HSUXUTPPSA-N
SMILES:
OCC1C(CO)CC1n1c(Br)nc2c1nc(N)[nH]c2=O
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
343.028g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
344.169g/mol
Monoisotopic Mass:
343.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
Literature
| Title | Journal |
|---|---|
| Cyclobut-A and cyclobut-G, carbocyclic oxetanocin analogs that inhibit the replication of human immunodeficiency virus in T cells and monocytes and macrophages in vitro. | Antimicrobial agents and chemotherapy 19900201 |
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