2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H27N13O10P2S2 — CID 156685314

About 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 156685314) has the molecular formula C20H27N13O10P2S2 and a molecular weight of 735.60 g/mol. Its IUPAC name is 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 156685314
• Molecular Formula: C20H27N13O10P2S2
• Molecular Weight: 735.60 g/mol
• Exact Mass: 735.09
• IUPAC Name: 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(NS)N[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H27N13O10P2S2/c21-19-25-13-9(15(36)27-19)23-3-32(13)17-11(34)7-6(43-17)2-41-45(39,47)30-8-5(1-40-44(38,29-7)31-46)42-18(12(8)35)33-4-24-10-14(33)26-20(22)28-16(10)37/h3-8,11-12,17-18,34-35,46H,1-2H2,(H2,29,31,38)(H2,30,39,47)(H3,21,25,27,36)(H3,22,26,28,37)/t5-,6-,7-,8-,11-,12-,17-,18-,44?,45?/m1/s1
• InChIKey: AVKNHXOJZABGPS-DDZFHMTNSA-N
• XLogP: -3.34
• TPSA: 329.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.60
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 156685314) is 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(NS)N[C@H]3[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is AVKNHXOJZABGPS-DDZFHMTNSA-N. The full InChI is InChI=1S/C20H27N13O10P2S2/c21-19-25-13-9(15(36)27-19)23-3-32(13)17-11(34)7-6(43-17)2-41-45(39,47)30-8-5(1-40-44(38,29-7)31-46)42-18(12(8)35)33-4-24-10-14(33)26-20(22)28-16(10)37/h3-8,11-12,17-18,34-35,46H,1-2H2,(H2,29,31,38)(H2,30,39,47)(H3,21,25,27,36)(H3,22,26,28,37)/t5-,6-,7-,8-,11-,12-,17-,18-,44?,45?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 735.60 g/mol, XLogP of -3.34, 3 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 156685314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).