N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

C29H38FN10O7PS — CID 174244861

About N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 174244861) has the molecular formula C29H38FN10O7PS and a molecular weight of 720.72 g/mol. Its IUPAC name is N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
• PubChem CID: 174244861
• Molecular Formula: C29H38FN10O7PS
• Molecular Weight: 720.72 g/mol
• Exact Mass: 720.24
• IUPAC Name: N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2C[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COC(OCCC#N)C[C@@H]2C3)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C29H38FN10O7PS/c1-15(2)27(41)36-29-35-26-24(28(42)37-29)38-39-40(26)20-9-16-8-17(20)11-22(44-7-3-5-31)45-13-18-10-19(34-21-4-6-32-14-33-21)23(30)25(18)47-48(43,49)46-12-16/h4,6,14-20,22-23,25H,3,7-13H2,1-2H3,(H,43,49)(H,32,33,34)(H2,35,36,37,41,42)/t16-,17+,18-,19-,20-,22?,23+,25-,48?/m1/s1
• InChIKey: SWMQUOODEYNDRF-YYLPONOTSA-N
• XLogP: 2.60
• TPSA: 224.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.72
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The IUPAC name of N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide (CID 174244861) is N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2C[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COC(OCCC#N)C[C@@H]2C3)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1.

What is the InChIKey of N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The InChIKey is SWMQUOODEYNDRF-YYLPONOTSA-N. The full InChI is InChI=1S/C29H38FN10O7PS/c1-15(2)27(41)36-29-35-26-24(28(42)37-29)38-39-40(26)20-9-16-8-17(20)11-22(44-7-3-5-31)45-13-18-10-19(34-21-4-6-32-14-33-21)23(30)25(18)47-48(43,49)46-12-16/h4,6,14-20,22-23,25H,3,7-13H2,1-2H3,(H,43,49)(H,32,33,34)(H2,35,36,37,41,42)/t16-,17+,18-,19-,20-,22?,23+,25-,48?/m1/s1.

What are the key properties of N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 720.72 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,6R,7S,8R,10R,15S,16R)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-8-(pyrimidin-4-ylamino)-4-sulfanylidene-3,5,12-trioxa-4λ5-phosphatricyclo[13.2.1.06,10]octadecan-16-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 174244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).