ISDA: 36DN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DDG

IUPAC Name: 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE

Formal Charge: 0

Type: DNA LINKING

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2c1ncn2[C@H]1CCCO1

InChI: InChI=1S/C9H10N4O2/c14-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-15-6/h4-6H,1-3H2,(H,10,11,14)/t6-/m1/s1

InChI Key: JBXHFRZBULGPSC-ZCFIWIBFSA-N

Physiochemical Descriptor:

Formula: C10 H14 N5 O6 P

Molecular weight: 331.222

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	[(2S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits	1.5.0	[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2ncn(c2N=C(N)N1)C3OC(CC3)COP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3
SMILES	CACTVS	3.341	NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(O)=O)O3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1nc2c(n1[C@H]3CC[C@H](O3)COP(=O)(O)O)N=C(NC2=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1C3CCC(O3)COP(=O)(O)O)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C10H14N5O6P/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(21-6)3-20-22(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
InChIKey	InChI	1.03	SDMRBYKCQICSIT-NTSWFWBYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	135519352
SureChEMBL	3894678