5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)

C80H96N40O36P8S12 — CID 158207242

IUPAC5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)
SMILESNc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/4C20H24N10O9P2S3/c3*21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(37-8)5-35-41(34,43)39-15-14(31)11(6-36-40(33,42)38-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(37-9)5-35-41(34,43)39-15-14(31)12(6-36-40(33,42)38-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h3*1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32)/t3*8-,9+,10-,11-,14-,15-,19-,40?,41?;9-,10+,11-,12-,14-,15-,19-,40?,41?/m1111/s1
InChIKeyGBQKIYIDCWUIIM-HSSCWKFCSA-N
MW2826.49 g/mol
LogP-1.27
Rot. Bonds8

About 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)

5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) (PubChem CID 158207242) has the molecular formula C80H96N40O36P8S12 and a molecular weight of 2826.49 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one).

Molecular Properties

Compound Name5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)
PubChem CID158207242
Molecular FormulaC80H96N40O36P8S12
Molecular Weight2826.49 g/mol
Exact Mass2824.15
IUPAC Name5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)
SMILESNc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIInChI=1S/4C20H24N10O9P2S3/c3*21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(37-8)5-35-41(34,43)39-15-14(31)11(6-36-40(33,42)38-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(37-9)5-35-41(34,43)39-15-14(31)12(6-36-40(33,42)38-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h3*1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32)/t3*8-,9+,10-,11-,14-,15-,19-,40?,41?;9-,10+,11-,12-,14-,15-,19-,40?,41?/m1111/s1
InChIKeyGBQKIYIDCWUIIM-HSSCWKFCSA-N
XLogP-1.27
TPSA1058.96 Ų
H-Bond Donors24
H-Bond Acceptors76
Rotatable Bonds8
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002826.49
LogP ≤ 5-1.27
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1076

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) (CID 158207242) is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) is Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)?
The InChIKey is GBQKIYIDCWUIIM-HSSCWKFCSA-N. The full InChI is InChI=1S/4C20H24N10O9P2S3/c3*21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(37-8)5-35-41(34,43)39-15-14(31)11(6-36-40(33,42)38-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17;21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(37-9)5-35-41(34,43)39-15-14(31)12(6-36-40(33,42)38-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h3*1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32);1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,42)(H,34,43)(H3,22,25,26,32)/t3*8-,9+,10-,11-,14-,15-,19-,40?,41?;9-,10+,11-,12-,14-,15-,19-,40?,41?/m1111/s1.
What are the key properties of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one)?
5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) has a molecular weight of 2826.49 g/mol, XLogP of -1.27, 8 rotatable bonds, 24 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one) is sourced from PubChem (CID 158207242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).