bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C63H72F3N27O27P6S6 — CID 159892323

About bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 159892323) has the molecular formula C63H72F3N27O27P6S6 and a molecular weight of 2074.67 g/mol. Its IUPAC name is bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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: 159892323
• Molecular Formula: C63H72F3N27O27P6S6
• Molecular Weight: 2074.67 g/mol
• Exact Mass: 2073.18
• IUPAC Name: bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/3C21H24FN9O9P2S2/c3*22-14-12-6-36-41(33,43)39-10-3-9(8-4-27-31-13(23)1-2-25-17(8)31)37-11(10)5-35-42(34,44)40-16(14)20(38-12)30-7-26-15-18(30)28-21(24)29-19(15)32/h3*1-2,4,7,9-12,14,16,20H,3,5-6,23H2,(H,33,43)(H,34,44)(H3,24,28,29,32)/t3*9-,10+,11-,12-,14-,16-,20-,41?,42?/m111/s1
• InChIKey: NUXJKIUTFFVHIS-MQYZVMRYSA-N
• XLogP: 1.85
• TPSA: 721.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 51
• Rotatable Bonds: 6
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.67
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 159892323) is bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 NUXJKIUTFFVHIS-MQYZVMRYSA-N. The full InChI is InChI=1S/3C21H24FN9O9P2S2/c3*22-14-12-6-36-41(33,43)39-10-3-9(8-4-27-31-13(23)1-2-25-17(8)31)37-11(10)5-35-42(34,44)40-16(14)20(38-12)30-7-26-15-18(30)28-21(24)29-19(15)32/h3*1-2,4,7,9-12,14,16,20H,3,5-6,23H2,(H,33,43)(H,34,44)(H3,24,28,29,32)/t3*9-,10+,11-,12-,14-,16-,20-,41?,42?/m111/s1.

What are the key properties of bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 2074.67 g/mol, XLogP of 1.85, 6 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-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]-1H-purin-6-one);2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-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 159892323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).