2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H28N8O10P2S — CID 161223315

About 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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 161223315) has the molecular formula C22H28N8O10P2S and a molecular weight of 658.53 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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: 161223315
• Molecular Formula: C22H28N8O10P2S
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.11
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: NC1=CC=NC2C1C=CN2[C@H]1C[C@@H]2OP(=O)(O)OC[C@@H]3C[C@@H](OP(O)(=S)OC[C@H]2O1)[C@H](n1cnc2c(=O)[nH]c(N)nc21)O3
• InChI: InChI=1S/C22H28N8O10P2S/c23-12-1-3-25-18-11(12)2-4-29(18)16-6-13-15(38-16)8-36-42(34,43)40-14-5-10(7-35-41(32,33)39-13)37-21(14)30-9-26-17-19(30)27-22(24)28-20(17)31/h1-4,9-11,13-16,18,21H,5-8,23H2,(H,32,33)(H,34,43)(H3,24,27,28,31)/t10-,11?,13-,14+,15+,16+,18?,21+,42?/m0/s1
• InChIKey: KYMVBKNJNBZNBZ-SPLBVJKSSA-N
• XLogP: -0.06
• TPSA: 244.12 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	658.53
LogP ≤ 5	-0.06
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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 161223315) is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is NC1=CC=NC2C1C=CN2[C@H]1C[C@@H]2OP(=O)(O)OC[C@@H]3C[C@@H](OP(O)(=S)OC[C@H]2O1)[C@H](n1cnc2c(=O)[nH]c(N)nc21)O3.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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 KYMVBKNJNBZNBZ-SPLBVJKSSA-N. The full InChI is InChI=1S/C22H28N8O10P2S/c23-12-1-3-25-18-11(12)2-4-29(18)16-6-13-15(38-16)8-36-42(34,43)40-14-5-10(7-35-41(32,33)39-13)37-21(14)30-9-26-17-19(30)27-22(24)28-20(17)31/h1-4,9-11,13-16,18,21H,5-8,23H2,(H,32,33)(H,34,43)(H3,24,27,28,31)/t10-,11?,13-,14+,15+,16+,18?,21+,42?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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 658.53 g/mol, XLogP of -0.06, 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-amino-3a,7a-dihydropyrrolo[2,3-b]pyridin-1-yl)-3,12-dihydroxy-12-oxo-3-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 161223315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).