7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C19H24N6O5S — CID 91137304

About 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 91137304) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

• Compound Name: 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
• PubChem CID: 91137304
• Molecular Formula: C19H24N6O5S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.15
• IUPAC Name: 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
• SMILES: C=Nc1ncnc2c1c(C(=S)NC)cn2C1OC(COC2C(=O)C2NCC)C(O)C1O
• InChI: InChI=1S/C19H24N6O5S/c1-4-22-11-13(27)15(11)29-6-9-12(26)14(28)19(30-9)25-5-8(18(31)21-3)10-16(20-2)23-7-24-17(10)25/h5,7,9,11-12,14-15,19,22,26,28H,2,4,6H2,1,3H3,(H,21,31)
• InChIKey: ADANHZIAIRWIST-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 143.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?

The IUPAC name of 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 91137304) is 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

What is the SMILES notation for 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?

The canonical SMILES for 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is C=Nc1ncnc2c1c(C(=S)NC)cn2C1OC(COC2C(=O)C2NCC)C(O)C1O.

What is the InChIKey of 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?

The InChIKey is ADANHZIAIRWIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5S/c1-4-22-11-13(27)15(11)29-6-9-12(26)14(28)19(30-9)25-5-8(18(31)21-3)10-16(20-2)23-7-24-17(10)25/h5,7,9,11-12,14-15,19,22,26,28H,2,4,6H2,1,3H3,(H,21,31).

What are the key properties of 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?

7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 448.51 g/mol, XLogP of -0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[2-(ethylamino)-3-oxocyclopropyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-N-methyl-4-(methylideneamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 91137304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).