GD022952

Name:

None

Formula:

C115H204O45N41P3S

Smiles:

CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCCCNC(=O)C(C)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)O)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)O

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)C(=O)NCCCCC(NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O)C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)O)C(C)O)C(C)O)C(C)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• CHEMBL4161210

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

AD15491

Formula: C106H194O39N36P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)C(=O)NCCCCC(NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O)C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)O)C(C)O)C(C)O)C(C)O

HBA:	75	RingCount:	1
HBD:	52	FractionCSP3:	0.74
AlogP:	-14.78	Num_rotatable_bonds:	96
MolWt:	2690.95	Num_heavy_atoms:	184
TPSA:	1242.32	NumAromaticRings:	0