ISDA: 14UJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DNT

IUPAC Name: 4-{[(3S)-thiolan-3-yl]oxy}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(c(O[C@H]3CCSC3)n1)CCC2

InChI: InChI=1S/C11H14N2OS/c1-2-9-10(3-1)12-7-13-11(9)14-8-4-5-15-6-8/h7-8H,1-6H2/t8-/m0/s1

InChI Key: FNOFNORQXKTCFO-QMMMGPOBSA-N

Physiochemical Descriptor:

Formula: C11 H14 N2 O S

Molecular weight: 222.307

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{[(3S)-thiolan-3-yl]oxy}-6,7-dihydro-5H-cyclopenta[d]pyrimidine
OpenEye OEToolkits	3.1.0.0	4-[(3~{S})-thiolan-3-yl]oxy-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1nc(OC2CCSC2)c2CCCc2n1
InChI	InChI	1.06	InChI=1S/C11H14N2OS/c1-2-9-10(3-1)12-7-13-11(9)14-8-4-5-15-6-8/h7-8H,1-6H2/t8-/m0/s1
InChIKey	InChI	1.06	FNOFNORQXKTCFO-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C1Cc2ncnc(O[C@H]3CCSC3)c2C1
SMILES	CACTVS	3.385	C1Cc2ncnc(O[CH]3CCSC3)c2C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1nc2c(c(n1)O[C@H]3CCSC3)CCC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1nc2c(c(n1)OC3CCSC3)CCC2