2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C41H45F4N19O18P4S4 — CID 160688558

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 160688558) has the molecular formula C41H45F4N19O18P4S4 and a molecular weight of 1420.08 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 160688558
• Molecular Formula: C41H45F4N19O18P4S4
• Molecular Weight: 1420.08 g/mol
• Exact Mass: 1419.10
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C21H23F2N9O9P2S2.C20H22F2N10O9P2S2/c22-10-9-4-37-42(34,35)40-14-8(39-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)3-38-43(36,44)41-15(10)20(45-9)32-6-28-13-17(32)29-21(25)30-18(13)33;21-8-7-2-37-42(34,35)40-12-6(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)1-38-43(36,44)41-13(8)19(45-7)32-5-28-11-16(32)29-20(24)30-17(11)33/h1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,35)(H,36,44)(H3,25,29,30,33);3-9,12-13,18-19H,1-2H2,(H,34,35)(H,36,44)(H2,23,25,26)(H3,24,29,30,33)/t8-,9-,10-,11+,14-,15-,19-,20-,43?;6-,7-,8-,9+,12-,13-,18-,19-,43?/m11/s1
• InChIKey: RPCHYQHJKPXIGB-CNDJRKDSSA-N
• XLogP: 1.50
• TPSA: 512.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.08
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 160688558) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is RPCHYQHJKPXIGB-CNDJRKDSSA-N. The full InChI is InChI=1S/C21H23F2N9O9P2S2.C20H22F2N10O9P2S2/c22-10-9-4-37-42(34,35)40-14-8(39-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)3-38-43(36,44)41-15(10)20(45-9)32-6-28-13-17(32)29-21(25)30-18(13)33;21-8-7-2-37-42(34,35)40-12-6(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)1-38-43(36,44)41-13(8)19(45-7)32-5-28-11-16(32)29-20(24)30-17(11)33/h1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,35)(H,36,44)(H3,25,29,30,33);3-9,12-13,18-19H,1-2H2,(H,34,35)(H,36,44)(H2,23,25,26)(H3,24,29,30,33)/t8-,9-,10-,11+,14-,15-,19-,20-,43?;6-,7-,8-,9+,12-,13-,18-,19-,43?/m11/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 1420.08 g/mol, XLogP of 1.50, 4 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 160688558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).