GD039396

Name:

gdp-n-acetylperosamine-coenzyme a

Formula:

C39H64O30N13P5S

Smiles:

C[C@@H](N[C@@H]1[C@@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)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

Aglycone:

COP(=O)(O)OP(=O)(O)O.COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)N.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

CC1OOC(O)C(O)C1O.OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O

Other Identifiers

• JBT

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

AD00207

Formula: C5H4ON5

Smiles:

Nc1nc2c(c(=O)[nH]1)N=C[N]2

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.74	Num_rotatable_bonds:	0
MolWt:	150.12	Num_heavy_atoms:	11
TPSA:	98.23	NumAromaticRings:	1

AD00305

Formula: CH6O7P2

Smiles:

COP(=O)(O)OP(=O)(O)O

HBA:	7	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	3
MolWt:	192.0	Num_heavy_atoms:	10
TPSA:	113.29	NumAromaticRings:	0

AD24392

Formula: C14H31O10N3P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)N

HBA:	13	RingCount:	0
HBD:	7	FractionCSP3:	0.86
AlogP:	-0.09	Num_rotatable_bonds:	15
MolWt:	495.43	Num_heavy_atoms:	30
TPSA:	206.74	NumAromaticRings:	0