N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C27H36F3N7O6S2 — CID 174031389

About N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 174031389) has the molecular formula C27H36F3N7O6S2 and a molecular weight of 675.76 g/mol. Its IUPAC name is N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
• PubChem CID: 174031389
• Molecular Formula: C27H36F3N7O6S2
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.21
• IUPAC Name: N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)=NOC1C[C@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(=O)[nH]c(N=CN(C)C)nc32)O[C@@H]1CO
• InChI: InChI=1S/C27H36F3N7O6S2/c1-16(2)35-43-18-10-20(42-19(18)12-38)37-11-17(21-22(37)33-25(34-23(21)39)32-14-36(5)6)8-7-9-41-15-44-45-26(3,4)13-31-24(40)27(28,29)30/h11,14,18-20,38H,9-10,12-13,15H2,1-6H3,(H,31,40)(H,33,34,39)/t18?,19-,20-/m1/s1
• InChIKey: ZRLHHUBFEOURAX-FXJNCMGBSA-N
• XLogP: 3.17
• TPSA: 155.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 174031389) is N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is CC(C)=NOC1C[C@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(=O)[nH]c(N=CN(C)C)nc32)O[C@@H]1CO.

What is the InChIKey of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The InChIKey is ZRLHHUBFEOURAX-FXJNCMGBSA-N. The full InChI is InChI=1S/C27H36F3N7O6S2/c1-16(2)35-43-18-10-20(42-19(18)12-38)37-11-17(21-22(37)33-25(34-23(21)39)32-14-36(5)6)8-7-9-41-15-44-45-26(3,4)13-31-24(40)27(28,29)30/h11,14,18-20,38H,9-10,12-13,15H2,1-6H3,(H,31,40)(H,33,34,39)/t18?,19-,20-/m1/s1.

What are the key properties of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 675.76 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R,5R)-5-(hydroxymethyl)-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).