tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one

C79H89F5N40O36P8S8 — CID 161334476

About tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one

tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 161334476) has the molecular formula C79H89F5N40O36P8S8 and a molecular weight of 2774.14 g/mol. Its IUPAC name is tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one
• PubChem CID: 161334476
• Molecular Formula: C79H89F5N40O36P8S8
• Molecular Weight: 2774.14 g/mol
• Exact Mass: 2772.19
• IUPAC Name: tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)[nH]ccc21.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C22H23F2N7O9P2S2.3C19H22FN11O9P2S2/c23-13-11-5-35-41(33,43)39-17-12(38-21(14(17)24)31-8-28-15-9(25)1-3-26-19(15)31)6-36-42(34,44)40-18(13)22(37-11)30-7-29-16-10(30)2-4-27-20(16)32;3*20-10-13-9(38-18(10)30-14-11(26-28-30)7(21)1-2-23-14)5-36-41(33,43)39-8-3-6(4-35-42(34,44)40-13)37-17(8)31-15-12(27-29-31)16(32)25-19(22)24-15/h1-4,7-8,11-14,17-18,21-22H,5-6H2,(H2,25,26)(H,27,32)(H,33,43)(H,34,44);3*1-2,6,8-10,13,17-18H,3-5H2,(H2,21,23)(H,33,43)(H,34,44)(H3,22,24,25,32)/t11-,12-,13+,14+,17-,18-,21-,22-,41?,42?;3*6-,8+,9+,10-,13+,17+,18+,41?,42?/m1000/s1
• InChIKey: VLVPQRUSGUDIAM-LEHJJBRXSA-N
• XLogP: -0.65
• TPSA: 1007.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 72
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2774.14
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one (CID 161334476) is tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one.

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

The canonical SMILES for tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one is Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)[nH]ccc21.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one?

The InChIKey is VLVPQRUSGUDIAM-LEHJJBRXSA-N. The full InChI is InChI=1S/C22H23F2N7O9P2S2.3C19H22FN11O9P2S2/c23-13-11-5-35-41(33,43)39-17-12(38-21(14(17)24)31-8-28-15-9(25)1-3-26-19(15)31)6-36-42(34,44)40-18(13)22(37-11)30-7-29-16-10(30)2-4-27-20(16)32;3*20-10-13-9(38-18(10)30-14-11(26-28-30)7(21)1-2-23-14)5-36-41(33,43)39-8-3-6(4-35-42(34,44)40-13)37-17(8)31-15-12(27-29-31)16(32)25-19(22)24-15/h1-4,7-8,11-14,17-18,21-22H,5-6H2,(H2,25,26)(H,27,32)(H,33,43)(H,34,44);3*1-2,6,8-10,13,17-18H,3-5H2,(H2,21,23)(H,33,43)(H,34,44)(H3,22,24,25,32)/t11-,12-,13+,14+,17-,18-,21-,22-,41?,42?;3*6-,8+,9+,10-,13+,17+,18+,41?,42?/m1000/s1.

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

tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 2774.14 g/mol, XLogP of -0.65, 8 rotatable bonds, 19 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-amino-3-[(1R,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one);1-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 161334476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).