ISDA: 2CFI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZZZ

IUPAC Name: 6-FORMYLTETRAHYDROPTERIN

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2c1NCCN2

InChI: InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)

InChI Key: YMYLCENGLBCRLP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H9 N5 O2

Molecular weight: 195.179

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde
OpenEye OEToolkits	1.5.0	(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC1NC=2C(=O)NC(=NC=2NC1)N
SMILES_CANONICAL	CACTVS	3.341	NC1=NC2=C(N[C@H](CN2)C=O)C(=O)N1
SMILES	CACTVS	3.341	NC1=NC2=C(N[CH](CN2)C=O)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(NC2=C(N1)N=C(NC2=O)N)C=O
InChI	InChI	1.03	InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m1/s1
InChIKey	InChI	1.03	LBARDZPDAYELSB-GSVOUGTGSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	135431477