GD149785

Name:

{[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-3-({hydroxy[(1-{3-[8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propanamido}propan-2-yl)oxy]phosphoryl}oxy)oxolan-2-yl]methoxy}phosphonic acid

Formula:

C62H91O17N13P2

Smiles:

CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(COP(=O)(O)O)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(=N)O)C(C)(CC(=N)O)C4CCC(=N)O)C(C)(CC(=N)O)C3CCC(=N)O)C(C)(C)C2CCC(=N)O

Aglycone:

CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)O)C5CC(=N)O)C(C)(CC(=N)O)C4CCC(=N)O)C(C)(CC(=N)O)C3CCC(=N)O)C(C)(C)C2CCC(=N)O.COP(=O)(O)O.Cc1cc2c(cc1C)N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• CNP0333070

AD00079

Formula: CH5O4P

Smiles:

COP(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.27	Num_rotatable_bonds:	1
MolWt:	112.02	Num_heavy_atoms:	6
TPSA:	66.76	NumAromaticRings:	0

AD23668

Formula: C9H9N2

Smiles:

Cc1cc2c(cc1C)N=C[N]2

HBA:	2	RingCount:	2
HBD:	0	FractionCSP3:	0.22
AlogP:	2.21	Num_rotatable_bonds:	0
MolWt:	145.19	Num_heavy_atoms:	11
TPSA:	26.46	NumAromaticRings:	1

AD59878

Formula: C48H74O11N11P

Smiles:

CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)O)C5CC(=N)O)C(C)(CC(=N)O)C4CCC(=N)O)C(C)(CC(=N)O)C3CCC(=N)O)C(C)(C)C2CCC(=N)O

HBA:	22	RingCount:	5
HBD:	16	FractionCSP3:	0.67
AlogP:	8.99	Num_rotatable_bonds:	22
MolWt:	1012.16	Num_heavy_atoms:	71
TPSA:	412.94	NumAromaticRings:	0