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

C22H26N8O9P2S2 — CID 157087871

About 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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 157087871) has the molecular formula C22H26N8O9P2S2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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: 157087871
• Molecular Formula: C22H26N8O9P2S2
• Molecular Weight: 672.58 g/mol
• Exact Mass: 672.07
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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]2C3)c(=O)[nH]1
• InChI: InChI=1S/C22H26N8O9P2S2/c23-12-1-3-25-18-11(12)2-4-29(18)16-6-13-15(37-16)8-35-41(33,43)39-14-5-10(7-34-40(32,42)38-13)36-21(14)30-9-26-17-19(30)27-22(24)28-20(17)31/h1-4,9-10,13-16,21H,5-8H2,(H2,23,25)(H,32,42)(H,33,43)(H3,24,27,28,31)/t10-,13-,14+,15+,16+,21+,40?,41?/m0/s1
• InChIKey: HBACMUOPHLBXLE-OYZVFFIRSA-N
• XLogP: 1.16
• TPSA: 229.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	1.16
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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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 157087871) is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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 HBACMUOPHLBXLE-OYZVFFIRSA-N. The full InChI is InChI=1S/C22H26N8O9P2S2/c23-12-1-3-25-18-11(12)2-4-29(18)16-6-13-15(37-16)8-35-41(33,43)39-14-5-10(7-34-40(32,42)38-13)36-21(14)30-9-26-17-19(30)27-22(24)28-20(17)31/h1-4,9-10,13-16,21H,5-8H2,(H2,23,25)(H,32,42)(H,33,43)(H3,24,27,28,31)/t10-,13-,14+,15+,16+,21+,40?,41?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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 672.58 g/mol, XLogP of 1.16, 2 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-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 157087871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).