2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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

C22H25FN8O9P2S2 — CID 137132269

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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-(4-aminopyrrolo[2,3-b]pyridin-1-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 (PubChem CID 137132269) has the molecular formula C22H25FN8O9P2S2 and a molecular weight of 690.57 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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
• PubChem CID: 137132269
• Molecular Formula: C22H25FN8O9P2S2
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.06
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C22H25FN8O9P2S2/c23-15-13-7-36-41(33,43)39-11-5-14(30-4-2-9-10(24)1-3-26-18(9)30)37-12(11)6-35-42(34,44)40-17(15)21(38-13)31-8-27-16-19(31)28-22(25)29-20(16)32/h1-4,8,11-15,17,21H,5-7H2,(H2,24,26)(H,33,43)(H,34,44)(H3,25,28,29,32)/t11-,12+,13+,14+,15+,17+,21+,41?,42?/m0/s1
• InChIKey: ZCWKKSMAIRMJLM-GITBXVGHSA-N
• XLogP: 1.11
• TPSA: 229.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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 (CID 137132269) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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?

The InChIKey is ZCWKKSMAIRMJLM-GITBXVGHSA-N. The full InChI is InChI=1S/C22H25FN8O9P2S2/c23-15-13-7-36-41(33,43)39-11-5-14(30-4-2-9-10(24)1-3-26-18(9)30)37-12(11)6-35-42(34,44)40-17(15)21(38-13)31-8-27-16-19(31)28-22(25)29-20(16)32/h1-4,8,11-15,17,21H,5-7H2,(H2,24,26)(H,33,43)(H,34,44)(H3,25,28,29,32)/t11-,12+,13+,14+,15+,17+,21+,41?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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-(4-aminopyrrolo[2,3-b]pyridin-1-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 has a molecular weight of 690.57 g/mol, XLogP of 1.11, 2 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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 is sourced from PubChem (CID 137132269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).