CR8, (R) -Isomer

CAT: 0926-ULA64677-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ULA64677-01Size:50 mg

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CAS Number

294646-77-8

MDL Number

MFCD18785641

Smiles

CCC (CO) NC1=NC (=C2C (=N1) N (C=N2) C (C) C) CC3=CC=C (C=C3) C4=CC=CC=N4.Cl.Cl.Cl

Molecular Formula

C24H29N7O

Molecular Weight

431.53 g/mol

Controlled

Chemical Information

(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

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CAS Number	294646-77-8
PubChem CID	10224714
IUPAC Name	(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
Molecular Formula	C24H29N7O
Molecular Weight	431.5
XLogP	3.8
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	32
Formal Charge	0
Complexity	556

SMILES

CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4

InChI

InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

InChIKey

HOCBJBNQIQQQGT-LJQANCHMSA-N

Chemical Structure

2D Structure

CAS: 294646-77-8

CID: 10224714

Formula: C24H29N7O

MW: 431.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	431.5
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	431.24335857
Monoisotopic Mass	431.24335857
Topological Polar Surface Area	101 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	556
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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445114-01	CR8, (R) -Isomer
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562570	(S)-CR8
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T12617L-01	(R) -CR8
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045264-01	S-CR8

CR8, (R) -Isomer

Chemical Information

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