5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C84H96N40O40P8S8 — CID 160712029

About 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 160712029) has the molecular formula C84H96N40O40P8S8 and a molecular weight of 2810.26 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 160712029
• Molecular Formula: C84H96N40O40P8S8
• Molecular Weight: 2810.26 g/mol
• Exact Mass: 2808.24
• IUPAC Name: 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
• InChI: InChI=1S/4C21H24N10O10P2S2/c4*22-9-1-2-24-15-11(9)25-7-30(15)19-13-14-21(39-19,5-35-13)6-37-43(34,45)40-10-3-8(4-36-42(33,44)41-14)38-18(10)31-16-12(28-29-31)17(32)27-20(23)26-16/h4*1-2,7-8,10,13-14,18-19H,3-6H2,(H2,22,24)(H,33,44)(H,34,45)(H3,23,26,27,32)/t4*8-,10+,13+,14-,18+,19+,21+,42?,43?/m0000/s1
• InChIKey: RRZHFFFSJSVDJK-ZDBNAQCASA-N
• XLogP: -2.69
• TPSA: 1057.12 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 76
• Rotatable Bonds: 8
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2810.26
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	76

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 160712029) is 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is RRZHFFFSJSVDJK-ZDBNAQCASA-N. The full InChI is InChI=1S/4C21H24N10O10P2S2/c4*22-9-1-2-24-15-11(9)25-7-30(15)19-13-14-21(39-19,5-35-13)6-37-43(34,45)40-10-3-8(4-36-42(33,44)41-14)38-18(10)31-16-12(28-29-31)17(32)27-20(23)26-16/h4*1-2,7-8,10,13-14,18-19H,3-6H2,(H2,22,24)(H,33,44)(H,34,45)(H3,23,26,27,32)/t4*8-,10+,13+,14-,18+,19+,21+,42?,43?/m0000/s1.

What are the key properties of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 2810.26 g/mol, XLogP of -2.69, 8 rotatable bonds, 20 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 160712029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).