7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C22H22Cl2N6O11P2S3 — CID 163487869

About 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 163487869) has the molecular formula C22H22Cl2N6O11P2S3 and a molecular weight of 775.50 g/mol. Its IUPAC name is 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• PubChem CID: 163487869
• Molecular Formula: C22H22Cl2N6O11P2S3
• Molecular Weight: 775.50 g/mol
• Exact Mass: 773.94
• IUPAC Name: 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• SMILES: Nc1ncnc2c1sc(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5cc(Cl)c(Cl)cc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1O
• InChI: InChI=1S/C22H22Cl2N6O11P2S3/c23-7-1-9-10(2-8(7)24)29(6-28-9)20-13(31)15-11(38-20)3-36-43(35,45)41-16-12(4-37-42(34,44)40-15)39-21(14(16)32)30-19-17(46-22(30)33)18(25)26-5-27-19/h1-2,5-6,11-16,20-21,31-32H,3-4H2,(H,34,44)(H,35,45)(H2,25,26,27)/t11-,12-,13-,14-,15-,16-,20-,21-,42?,43?/m1/s1
• InChIKey: UVNMGPTWUKEXIK-VVOOQLTKSA-N
• XLogP: 1.56
• TPSA: 227.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.50
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 163487869) is 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1ncnc2c1sc(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5cc(Cl)c(Cl)cc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1O.

What is the InChIKey of 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The InChIKey is UVNMGPTWUKEXIK-VVOOQLTKSA-N. The full InChI is InChI=1S/C22H22Cl2N6O11P2S3/c23-7-1-9-10(2-8(7)24)29(6-28-9)20-13(31)15-11(38-20)3-36-43(35,45)41-16-12(4-37-42(34,44)40-15)39-21(14(16)32)30-19-17(46-22(30)33)18(25)26-5-27-19/h1-2,5-6,11-16,20-21,31-32H,3-4H2,(H,34,44)(H,35,45)(H2,25,26,27)/t11-,12-,13-,14-,15-,16-,20-,21-,42?,43?/m1/s1.

What are the key properties of 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 775.50 g/mol, XLogP of 1.56, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163487869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).