2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C47H56F4N17O17P4S3+ — CID 159842335

About 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 159842335) has the molecular formula C47H56F4N17O17P4S3+ and a molecular weight of 1427.16 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 159842335
• Molecular Formula: C47H56F4N17O17P4S3+
• Molecular Weight: 1427.16 g/mol
• Exact Mass: 1426.21
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=S)(OCCC#N)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=O)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C27H33F2N9O9P2S2.C20H22F2N8O8P2S/c1-13(2)24(39)36-27-35-23-20(25(40)37-27)33-12-38(23)26-22-19(29)16(45-26)10-43-48(41,50)46-21-14(9-44-49(51,47-22)42-7-3-5-30)8-15(18(21)28)34-17-4-6-31-11-32-17;21-12-9(27-11-1-2-24-6-25-11)3-8-4-35-40(33,41)38-16-13(22)10(5-34-39(32)37-15(8)12)36-19(16)30-7-26-14-17(30)28-20(23)29-18(14)31/h4,6,11-16,18-19,21-22,26H,3,7-10H2,1-2H3,(H,41,50)(H,31,32,34)(H2,35,36,37,39,40);1-2,6-10,12-13,15-16,19H,3-5H2,(H4-,23,24,25,27,28,29,31,33,41)/p+1/t14-,15-,16-,18+,19-,21-,22-,26-,48?,49?;8-,9-,10-,12+,13-,15-,16-,19-,40?/m11/s1
• InChIKey: VYLAVIKTTMCZRG-RQTZOZPGSA-O
• XLogP: 4.85
• TPSA: 437.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.16
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 159842335) is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=S)(OCCC#N)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=O)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3F)C[C@@H](Nc2ccncn2)[C@@H]4F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is VYLAVIKTTMCZRG-RQTZOZPGSA-O. The full InChI is InChI=1S/C27H33F2N9O9P2S2.C20H22F2N8O8P2S/c1-13(2)24(39)36-27-35-23-20(25(40)37-27)33-12-38(23)26-22-19(29)16(45-26)10-43-48(41,50)46-21-14(9-44-49(51,47-22)42-7-3-5-30)8-15(18(21)28)34-17-4-6-31-11-32-17;21-12-9(27-11-1-2-24-6-25-11)3-8-4-35-40(33,41)38-16-13(22)10(5-34-39(32)37-15(8)12)36-19(16)30-7-26-14-17(30)28-20(23)29-18(14)31/h4,6,11-16,18-19,21-22,26H,3,7-10H2,1-2H3,(H,41,50)(H,31,32,34)(H2,35,36,37,39,40);1-2,6-10,12-13,15-16,19H,3-5H2,(H4-,23,24,25,27,28,29,31,33,41)/p+1/t14-,15-,16-,18+,19-,21-,22-,26-,48?,49?;8-,9-,10-,12+,13-,15-,16-,19-,40?/m11/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1427.16 g/mol, XLogP of 4.85, 11 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 159842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).