[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate

[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (PubChem CID 147938323) has the molecular formula C39H52N12O18P2S2 and a molecular weight of 1102.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.

Molecular Properties

Compound Name	[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
PubChem CID	147938323
Molecular Formula	C39H52N12O18P2S2
Molecular Weight	1102.99 g/mol
Exact Mass	1102.24
IUPAC Name	[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
SMILES	CN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)[C@H](CSSC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)cnnc32)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChI	InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-18-23(49(4)38(55)62-15-20-7-9-21(10-8-20)46-48-42)36(53)68-30-24(65-34(29(30)52)51-19-43-28-22(40)14-44-47-33(28)51)17-64-71(59,60)69-31-25(16-63-70(56,57)58)66-35(32(31)67-27-6-5-13-61-27)50-12-11-26(41)45-37(50)54/h7-12,14,19,23-25,27,29-32,34-35,52H,5-6,13,15-18H2,1-4H3,(H2,40,47)(H,59,60)(H2,41,45,54)(H2,56,57,58)/t23-,24-,25-,27?,29-,30-,31-,32-,34-,35-/m1/s1
InChIKey	ILFWTJBKFRNIGB-LCEDFYERSA-N
XLogP	3.21
TPSA	414.80 Å²
H-Bond Donors	6
H-Bond Acceptors	26
Rotatable Bonds	21
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (CID 147938323) is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is CN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)[C@H](CSSC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)cnnc32)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The InChIKey is ILFWTJBKFRNIGB-LCEDFYERSA-N. The full InChI is InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-18-23(49(4)38(55)62-15-20-7-9-21(10-8-20)46-48-42)36(53)68-30-24(65-34(29(30)52)51-19-43-28-22(40)14-44-47-33(28)51)17-64-71(59,60)69-31-25(16-63-70(56,57)58)66-35(32(31)67-27-6-5-13-61-27)50-12-11-26(41)45-37(50)54/h7-12,14,19,23-25,27,29-32,34-35,52H,5-6,13,15-18H2,1-4H3,(H2,40,47)(H,59,60)(H2,41,45,54)(H2,56,57,58)/t23-,24-,25-,27?,29-,30-,31-,32-,34-,35-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridazin-7-yl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is sourced from PubChem (CID 147938323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).