ISDA: 24AW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DNR

IUPAC Name: 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE

Formal Charge: 1

Type: DNA LINKING

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH+]cccn1[C@H]1CCCO1

InChI: InChI=1S/C8H10N2O2/c11-8-9-4-2-5-10(8)7-3-1-6-12-7/h2,4-5,7H,1,3,6H2/p+1/t7-/m1/s1

InChI Key: AKXKPKRAUWTVBW-SSDOTTSWSA-O

Physiochemical Descriptor:

Formula: C9 H15 N3 O7 P

Molecular weight: 308.205

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2'-deoxy-5'-cytidylic acid
OpenEye OEToolkits	1.5.0	[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1[NH+]=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	NC1=[NH+]C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
SMILES	CACTVS	3.341	NC1=[NH+]C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(OC1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,8+/m0/s1
InChIKey	InChI	1.03	NCMVOABPESMRCP-SHYZEUOFSA-O