5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C18H19F2N11O11P2S — CID 164786387

About 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 164786387) has the molecular formula C18H19F2N11O11P2S and a molecular weight of 697.43 g/mol. Its IUPAC name is 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 164786387
• Molecular Formula: C18H19F2N11O11P2S
• Molecular Weight: 697.43 g/mol
• Exact Mass: 697.04
• IUPAC Name: 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5nnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C18H19F2N11O11P2S/c19-6-4-1-37-43(34,35)41-10-5(40-16(7(10)20)30-12-8(26-28-30)14(32)23-3-22-12)2-38-44(36,45)42-11(6)17(39-4)31-13-9(27-29-31)15(33)25-18(21)24-13/h3-7,10-11,16-17H,1-2H2,(H,34,35)(H,36,45)(H,22,23,32)(H3,21,24,25,33)/t4-,5-,6-,7+,10-,11-,16-,17-,44?/m1/s1
• InChIKey: QSOQROHYNGXOHM-CQEUIAMKSA-N
• XLogP: -1.77
• TPSA: 291.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.43
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 164786387) is 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5nnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is QSOQROHYNGXOHM-CQEUIAMKSA-N. The full InChI is InChI=1S/C18H19F2N11O11P2S/c19-6-4-1-37-43(34,35)41-10-5(40-16(7(10)20)30-12-8(26-28-30)14(32)23-3-22-12)2-38-44(36,45)42-11(6)17(39-4)31-13-9(27-29-31)15(33)25-18(21)24-13/h3-7,10-11,16-17H,1-2H2,(H,34,35)(H,36,45)(H,22,23,32)(H3,21,24,25,33)/t4-,5-,6-,7+,10-,11-,16-,17-,44?/m1/s1.

What are the key properties of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 697.43 g/mol, XLogP of -1.77, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-12-oxo-8-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 164786387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).