5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H25N11O9P2S2 — CID 163865905

About 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 163865905) has the molecular formula C20H25N11O9P2S2 and a molecular weight of 689.57 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 163865905
• Molecular Formula: C20H25N11O9P2S2
• Molecular Weight: 689.57 g/mol
• Exact Mass: 689.08
• IUPAC Name: 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CP1(=O)OCC2SC[C@](n3nnc4c(=O)[nH]c(N)nc43)(OP(O)(=S)OC[C@H]3O[C@@H](c4cnc5c(N)ncnn45)C[C@@H]3O1)[C@@H]2O
• InChI: InChI=1S/C20H25N11O9P2S2/c1-41(34)36-5-12-14(32)20(6-44-12,31-16-13(28-29-31)18(33)27-19(22)26-16)40-42(35,43)37-4-11-10(39-41)2-9(38-11)8-3-23-17-15(21)24-7-25-30(8)17/h3,7,9-12,14,32H,2,4-6H2,1H3,(H,35,43)(H2,21,24,25)(H3,22,26,27,33)/t9-,10+,11-,12?,14-,20+,41?,42?/m1/s1
• InChIKey: PGOVVVRQKVHSOH-JIMCYBNRSA-N
• XLogP: -0.74
• TPSA: 275.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.57
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 163865905) is 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CP1(=O)OCC2SC[C@](n3nnc4c(=O)[nH]c(N)nc43)(OP(O)(=S)OC[C@H]3O[C@@H](c4cnc5c(N)ncnn45)C[C@@H]3O1)[C@@H]2O.

What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is PGOVVVRQKVHSOH-JIMCYBNRSA-N. The full InChI is InChI=1S/C20H25N11O9P2S2/c1-41(34)36-5-12-14(32)20(6-44-12,31-16-13(28-29-31)18(33)27-19(22)26-16)40-42(35,43)37-4-11-10(39-41)2-9(38-11)8-3-23-17-15(21)24-7-25-30(8)17/h3,7,9-12,14,32H,2,4-6H2,1H3,(H,35,43)(H2,21,24,25)(H3,22,26,27,33)/t9-,10+,11-,12?,14-,20+,41?,42?/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 689.57 g/mol, XLogP of -0.74, 2 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,10S,18S)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,18-dihydroxy-12-methyl-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 163865905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).