bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

C92H96F4N36O40P8S8 — CID 158537101

About bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (PubChem CID 158537101) has the molecular formula C92H96F4N36O40P8S8 and a molecular weight of 2926.31 g/mol. Its IUPAC name is bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

Molecular Properties

• Compound Name: bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• PubChem CID: 158537101
• Molecular Formula: C92H96F4N36O40P8S8
• Molecular Weight: 2926.31 g/mol
• Exact Mass: 2924.22
• IUPAC Name: bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• SMILES: C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/4C23H24FN9O10P2S2/c4*1-2-23-6-39-45(37,47)42-15-11(24)10(40-21(15)33-8-29-13-18(33)30-22(26)31-19(13)35)5-38-44(36,46)43-16(23)14(34)20(41-23)32-7-28-12-9(25)3-4-27-17(12)32/h4*1,3-4,7-8,10-11,14-16,20-21,34H,5-6H2,(H2,25,27)(H,36,46)(H,37,47)(H3,26,30,31,35)/t2*10-,11+,14-,15-,16+,20-,21-,23-,44?,45?;2*10-,11-,14-,15-,16+,20-,21-,23-,44?,45?/m1111/s1
• InChIKey: HOBOAVZZKSQFOH-NEYOXLBCSA-N
• XLogP: -2.09
• TPSA: 1049.56 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 72
• Rotatable Bonds: 8
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2926.31
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	72

Frequently Asked Questions

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

The IUPAC name of bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (CID 158537101) is bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

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

The canonical SMILES for bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.C#C[C@@]12COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ccnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is HOBOAVZZKSQFOH-NEYOXLBCSA-N. The full InChI is InChI=1S/4C23H24FN9O10P2S2/c4*1-2-23-6-39-45(37,47)42-15-11(24)10(40-21(15)33-8-29-13-18(33)30-22(26)31-19(13)35)5-38-44(36,46)43-16(23)14(34)20(41-23)32-7-28-12-9(25)3-4-27-17(12)32/h4*1,3-4,7-8,10-11,14-16,20-21,34H,5-6H2,(H2,25,27)(H,36,46)(H,37,47)(H3,26,30,31,35)/t2*10-,11+,14-,15-,16+,20-,21-,23-,44?,45?;2*10-,11-,14-,15-,16+,20-,21-,23-,44?,45?/m1111/s1.

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

bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) has a molecular weight of 2926.31 g/mol, XLogP of -2.09, 8 rotatable bonds, 24 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is sourced from PubChem (CID 158537101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).