5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H27FN11O7PS — CID 174011464

About 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 174011464) has the molecular formula C22H27FN11O7PS and a molecular weight of 639.57 g/mol. Its IUPAC name is 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 174011464
• Molecular Formula: C22H27FN11O7PS
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.15
• IUPAC Name: 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CO[C@H]1[C@H](n2cnc3c(N)ncnc32)OC23COP(O)(=S)O[C@@H]([C@@H](O)n4nnc5c(=O)[nH]c(N)nc54)[C@@H](F)C(C)CC2[C@@H]13
• InChI: InChI=1S/C22H27FN11O7PS/c1-7-3-8-9-13(38-2)20(33-6-28-11-15(24)26-5-27-16(11)33)40-22(8,9)4-39-42(37,43)41-14(10(7)23)19(36)34-17-12(31-32-34)18(35)30-21(25)29-17/h5-10,13-14,19-20,36H,3-4H2,1-2H3,(H,37,43)(H2,24,26,27)(H3,25,29,30,35)/t7?,8?,9-,10-,13+,14+,19+,20+,22?,42?/m0/s1
• InChIKey: BPBVXSJKTPEWGN-JXZBCILGSA-N
• XLogP: -0.47
• TPSA: 249.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 174011464) is 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one is CO[C@H]1[C@H](n2cnc3c(N)ncnc32)OC23COP(O)(=S)O[C@@H]([C@@H](O)n4nnc5c(=O)[nH]c(N)nc54)[C@@H](F)C(C)CC2[C@@H]13.

What is the InChIKey of 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is BPBVXSJKTPEWGN-JXZBCILGSA-N. The full InChI is InChI=1S/C22H27FN11O7PS/c1-7-3-8-9-13(38-2)20(33-6-28-11-15(24)26-5-27-16(11)33)40-22(8,9)4-39-42(37,43)41-14(10(7)23)19(36)34-17-12(31-32-34)18(35)30-21(25)29-17/h5-10,13-14,19-20,36H,3-4H2,1-2H3,(H,37,43)(H2,24,26,27)(H3,25,29,30,35)/t7?,8?,9-,10-,13+,14+,19+,20+,22?,42?/m0/s1.

What are the key properties of 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 639.57 g/mol, XLogP of -0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 174011464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).