2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one

C21H22FN10O11P2S- — CID 163911281

About 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one

2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one (PubChem CID 163911281) has the molecular formula C21H22FN10O11P2S- and a molecular weight of 703.48 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one
• PubChem CID: 163911281
• Molecular Formula: C21H22FN10O11P2S-
• Molecular Weight: 703.48 g/mol
• Exact Mass: 703.07
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one
• SMILES: COP1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP([O-])(=S)OCC3=C(O1)C(F)C(n1cnc4c(N)ncnc41)O3)C2O
• InChI: InChI=1S/C21H23FN10O11P2S/c1-37-44(35)38-2-7-12(33)14(20(40-7)32-6-28-11-17(32)29-21(24)30-18(11)34)43-45(36,46)39-3-8-13(42-44)9(22)19(41-8)31-5-27-10-15(23)25-4-26-16(10)31/h4-7,9,12,14,19-20,33H,2-3H2,1H3,(H,36,46)(H2,23,25,26)(H3,24,29,30,34)/p-1
• InChIKey: QSGXRIJSXUXOHA-UHFFFAOYSA-M
• XLogP: -0.75
• TPSA: 284.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.48
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one (CID 163911281) is 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one is COP1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP([O-])(=S)OCC3=C(O1)C(F)C(n1cnc4c(N)ncnc41)O3)C2O.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one?

The InChIKey is QSGXRIJSXUXOHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23FN10O11P2S/c1-37-44(35)38-2-7-12(33)14(20(40-7)32-6-28-11-17(32)29-21(24)30-18(11)34)43-45(36,46)39-3-8-13(42-44)9(22)19(41-8)31-5-27-10-15(23)25-4-26-16(10)31/h4-7,9,12,14,19-20,33H,2-3H2,1H3,(H,36,46)(H2,23,25,26)(H3,24,29,30,34)/p-1.

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one?

2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one has a molecular weight of 703.48 g/mol, XLogP of -0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadec-6(10)-en-17-yl]-1H-purin-6-one is sourced from PubChem (CID 163911281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).