2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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

C21H26FN11O10P2S2 — CID 170925950

About 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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

2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 170925950) has the molecular formula C21H26FN11O10P2S2 and a molecular weight of 737.59 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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: 170925950
• Molecular Formula: C21H26FN11O10P2S2
• Molecular Weight: 737.59 g/mol
• Exact Mass: 737.08
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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: CNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(S)O[C@H]5C(O)[C@@H](COP(O)(=S)O[C@@H]4C3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
• InChI: InChI=1S/C21H26FN11O10P2S2/c1-25-21-28-14(23)9-15(30-21)32(4-26-9)18-8(22)12-7(41-18)3-39-45(37,47)43-13-11(34)6(2-38-44(36,46)42-12)40-19(13)33-5-27-10-16(33)29-20(24)31-17(10)35/h4-8,11-13,18-19,34H,2-3H2,1H3,(H,36,46)(H,37,47)(H3,23,25,28,30)(H3,24,29,31,35)/t6-,7-,8?,11?,12+,13+,18-,19-,44?,45?/m1/s1
• InChIKey: JZTVNBZKRBEMOC-WUSAGLJCSA-N
• XLogP: -0.27
• TPSA: 284.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.59
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 170925950) is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 CNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(S)O[C@H]5C(O)[C@@H](COP(O)(=S)O[C@@H]4C3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 JZTVNBZKRBEMOC-WUSAGLJCSA-N. The full InChI is InChI=1S/C21H26FN11O10P2S2/c1-25-21-28-14(23)9-15(30-21)32(4-26-9)18-8(22)12-7(41-18)3-39-45(37,47)43-13-11(34)6(2-38-44(36,46)42-12)40-19(13)33-5-27-10-16(33)29-20(24)31-17(10)35/h4-8,11-13,18-19,34H,2-3H2,1H3,(H,36,46)(H,37,47)(H3,23,25,28,30)(H3,24,29,31,35)/t6-,7-,8?,11?,12+,13+,18-,19-,44?,45?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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?

2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 737.59 g/mol, XLogP of -0.27, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-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 170925950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).