ISDA: 24WC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MFT

IUPAC Name: 4-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(sulfamoylamino)methyl]thiolan-2-yl]-5-ethynyl-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ccn([C@H]3CCCS3)c2n1

InChI: InChI=1S/C10H11N3S/c1-2-9(14-5-1)13-4-3-8-6-11-7-12-10(8)13/h3-4,6-7,9H,1-2,5H2/t9-/m1/s1

InChI Key: HMLDYHXUETXUIQ-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C13 H16 N6 O4 S2

Molecular weight: 384.434

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(sulfamoylamino)methyl]thiolan-2-yl]-5-ethynyl-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H16N6O4S2/c1-2-6-4-19(12-8(6)11(14)16-5-17-12)13-10(21)9(20)7(24-13)3-18-25(15,22)23/h1,4-5,7,9-10,13,18,20-21H,3H2,(H2,14,16,17)(H2,15,22,23)/t7-,9-,10-,13-/m1/s1
InChIKey	InChI	1.06	ZVFPMANEHRGPMU-QYVSTXNMSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cc(C#C)c12)[C@@H]3S[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cc(C#C)c12)[CH]3S[CH](CN[S](N)(=O)=O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](S3)CNS(=O)(=O)N)O)O
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(S3)CNS(=O)(=O)N)O)O