S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium

C81H135N23O34P4S4+2 — CID 157464394

About S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium

S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium (PubChem CID 157464394) has the molecular formula C81H135N23O34P4S4+2 and a molecular weight of 2227.26 g/mol. Its IUPAC name is S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium.

Molecular Properties

• Compound Name: S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium
• PubChem CID: 157464394
• Molecular Formula: C81H135N23O34P4S4+2
• Molecular Weight: 2227.26 g/mol
• Exact Mass: 2225.74
• IUPAC Name: S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium
• SMILES: CC(C)(CO)C(=O)SCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCC(C)(C)C(=O)SCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CCC(C)(C)C(=O)SCCO[P+](=O)[O-].CC[NH+](CC)CC
• InChI: InChI=1S/C19H31N6O8PS.C19H28N5O8PS.C18H29N6O9PS.C11H15N5O5.C8H15O4PS.C6H15N/c1-5-18(2,3)16(28)35-7-6-31-34(21,30)32-8-10-12(26)19(4,29)15(33-10)25-9-22-11-13(25)23-17(20)24-14(11)27;1-5-18(2,3)16(27)34-7-6-30-33(29)31-8-10-12(25)19(4,28)15(32-10)24-9-21-11-13(24)22-17(20)23-14(11)26;1-17(2,7-25)15(28)35-5-4-31-34(20,30)32-6-9-11(26)18(3,29)14(33-9)24-8-21-10-12(24)22-16(19)23-13(10)27;1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19;1-4-8(2,3)7(9)14-6-5-12-13(10)11;1-4-7(5-2)6-3/h9-10,12,15,26,29H,5-8H2,1-4H3,(H2,21,30)(H3,20,23,24,27);9-10,12,15,25,28H,5-8H2,1-4H3,(H2-,20,22,23,26);8-9,11,14,25-26,29H,4-7H2,1-3H3,(H2,20,30)(H3,19,22,23,27);3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19);4-6H2,1-3H3;4-6H2,1-3H3/p+2/t10-,12+,15-,19?,34?;10-,12+,15-,19?;9-,11+,14-,18?,34?;4-,6+,9-,11?;;/m1111../s1
• InChIKey: HLFIQOQJGKHXEE-AVQFPRGUSA-P
• XLogP: 0.05
• TPSA: 878.29 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 54
• Rotatable Bonds: 41
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.26
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium?

The IUPAC name of S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium (CID 157464394) is S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium.

What is the SMILES notation for S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium?

The canonical SMILES for S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium is CC(C)(CO)C(=O)SCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCC(C)(C)C(=O)SCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.CCC(C)(C)C(=O)SCCO[P+](=O)[O-].CC[NH+](CC)CC.

What is the InChIKey of S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium?

The InChIKey is HLFIQOQJGKHXEE-AVQFPRGUSA-P. The full InChI is InChI=1S/C19H31N6O8PS.C19H28N5O8PS.C18H29N6O9PS.C11H15N5O5.C8H15O4PS.C6H15N/c1-5-18(2,3)16(28)35-7-6-31-34(21,30)32-8-10-12(26)19(4,29)15(33-10)25-9-22-11-13(25)23-17(20)24-14(11)27;1-5-18(2,3)16(27)34-7-6-30-33(29)31-8-10-12(25)19(4,28)15(32-10)24-9-21-11-13(24)22-17(20)23-14(11)26;1-17(2,7-25)15(28)35-5-4-31-34(20,30)32-6-9-11(26)18(3,29)14(33-9)24-8-21-10-12(24)22-16(19)23-13(10)27;1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19;1-4-8(2,3)7(9)14-6-5-12-13(10)11;1-4-7(5-2)6-3/h9-10,12,15,26,29H,5-8H2,1-4H3,(H2,21,30)(H3,20,23,24,27);9-10,12,15,25,28H,5-8H2,1-4H3,(H2-,20,22,23,26);8-9,11,14,25-26,29H,4-7H2,1-3H3,(H2,20,30)(H3,19,22,23,27);3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19);4-6H2,1-3H3;4-6H2,1-3H3/p+2/t10-,12+,15-,19?,34?;10-,12+,15-,19?;9-,11+,14-,18?,34?;4-,6+,9-,11?;;/m1111../s1.

What are the key properties of S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium?

S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium has a molecular weight of 2227.26 g/mol, XLogP of 0.05, 41 rotatable bonds, 21 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;S-[2-[amino-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;2-amino-9-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-oxido-oxophosphanium;triethylazanium is sourced from PubChem (CID 157464394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).