5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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

C19H22FN11O9P2S2 — CID 137132454

About 5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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 137132454) has the molecular formula C19H22FN11O9P2S2 and a molecular weight of 693.53 g/mol. Its IUPAC name is 5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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: 137132454
• Molecular Formula: C19H22FN11O9P2S2
• Molecular Weight: 693.53 g/mol
• Exact Mass: 693.05
• IUPAC Name: 5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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)(=S)O[C@H]4C[C@H](c5cnc6c(N)ncnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C19H22FN11O9P2S2/c20-11-10-4-36-41(33,43)39-8-1-7(6-2-23-16-14(21)24-5-25-30(6)16)37-9(8)3-35-42(34,44)40-13(11)18(38-10)31-15-12(28-29-31)17(32)27-19(22)26-15/h2,5,7-11,13,18H,1,3-4H2,(H,33,43)(H,34,44)(H2,21,24,25)(H3,22,26,27,32)/t7-,8+,9-,10-,11+,13-,18-,41?,42?/m1/s1
• InChIKey: PUISWONMHSDLLA-ZHCPEFHHSA-N
• XLogP: -0.87
• TPSA: 267.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	-0.87
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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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 137132454) is 5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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)(=S)O[C@H]4C[C@H](c5cnc6c(N)ncnn56)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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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 PUISWONMHSDLLA-ZHCPEFHHSA-N. The full InChI is InChI=1S/C19H22FN11O9P2S2/c20-11-10-4-36-41(33,43)39-8-1-7(6-2-23-16-14(21)24-5-25-30(6)16)37-9(8)3-35-42(34,44)40-13(11)18(38-10)31-15-12(28-29-31)17(32)27-19(22)26-15/h2,5,7-11,13,18H,1,3-4H2,(H,33,43)(H,34,44)(H2,21,24,25)(H3,22,26,27,32)/t7-,8+,9-,10-,11+,13-,18-,41?,42?/m1/s1.

What are the key properties of 5-amino-3-[(1S,6R,8R,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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 693.53 g/mol, XLogP of -0.87, 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,10S,15R,17R,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(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 137132454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).