S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

C100H142N33O37P5S2 — CID 161323104

About S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 161323104) has the molecular formula C100H142N33O37P5S2 and a molecular weight of 2617.43 g/mol. Its IUPAC name is S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161323104
• Molecular Formula: C100H142N33O37P5S2
• Molecular Weight: 2617.43 g/mol
• Exact Mass: 2615.84
• IUPAC Name: S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCSC(C)=O.CC1=C(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)OC(=O)C1.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OC(C)C(=O)OCCCC.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.Nc1nc2c(ncn2CCOCC=O)c(=O)[nH]1
• InChI: InChI=1S/C22H37N6O8P.C21H29N6O6P.C19H25N6O6P.C15H22N5O7PS2.C14H18N5O7P.C9H11N5O3/c1-5-7-10-34-20(30)15(3)27-37(32,36-16(4)21(31)35-11-8-6-2)14-33-12-9-28-13-24-17-18(28)25-22(23)26-19(17)29;1-3-4-11-32-20(29)15(2)26-34(30,33-16-8-6-5-7-9-16)14-31-12-10-27-13-23-17-18(27)24-21(22)25-19(17)28;1-3-30-18(27)13(2)24-32(28,31-14-7-5-4-6-8-14)12-29-10-9-25-11-21-15-16(25)22-19(20)23-17(15)26;1-10(21)29-6-5-26-28(24,27-9-30-11(2)22)8-25-4-3-20-7-17-12-13(20)18-15(16)19-14(12)23;1-8-4-10(20)26-9(8)5-25-27(22,23)7-24-3-2-19-6-16-11-12(19)17-14(15)18-13(11)21;10-9-12-7-6(8(16)13-9)11-5-14(7)1-3-17-4-2-15/h13,15-16H,5-12,14H2,1-4H3,(H,27,32)(H3,23,25,26,29);5-9,13,15H,3-4,10-12,14H2,1-2H3,(H,26,30)(H3,22,24,25,28);4-8,11,13H,3,9-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,26);7H,3-6,8-9H2,1-2H3,(H3,16,18,19,23);6H,2-5,7H2,1H3,(H,22,23)(H3,15,17,18,21);2,5H,1,3-4H2,(H3,10,12,13,16)
• InChIKey: VKKFEHQTUYOCLM-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 972.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 62
• Rotatable Bonds: 66
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.43
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 161323104) is S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCSC(C)=O.CC1=C(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)OC(=O)C1.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OC(C)C(=O)OCCCC.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.Nc1nc2c(ncn2CCOCC=O)c(=O)[nH]1.

What is the InChIKey of S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VKKFEHQTUYOCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N6O8P.C21H29N6O6P.C19H25N6O6P.C15H22N5O7PS2.C14H18N5O7P.C9H11N5O3/c1-5-7-10-34-20(30)15(3)27-37(32,36-16(4)21(31)35-11-8-6-2)14-33-12-9-28-13-24-17-18(28)25-22(23)26-19(17)29;1-3-4-11-32-20(29)15(2)26-34(30,33-16-8-6-5-7-9-16)14-31-12-10-27-13-23-17-18(27)24-21(22)25-19(17)28;1-3-30-18(27)13(2)24-32(28,31-14-7-5-4-6-8-14)12-29-10-9-25-11-21-15-16(25)22-19(20)23-17(15)26;1-10(21)29-6-5-26-28(24,27-9-30-11(2)22)8-25-4-3-20-7-17-12-13(20)18-15(16)19-14(12)23;1-8-4-10(20)26-9(8)5-25-27(22,23)7-24-3-2-19-6-16-11-12(19)17-14(15)18-13(11)21;10-9-12-7-6(8(16)13-9)11-5-14(7)1-3-17-4-2-15/h13,15-16H,5-12,14H2,1-4H3,(H,27,32)(H3,23,25,26,29);5-9,13,15H,3-4,10-12,14H2,1-2H3,(H,26,30)(H3,22,24,25,28);4-8,11,13H,3,9-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,26);7H,3-6,8-9H2,1-2H3,(H3,16,18,19,23);6H,2-5,7H2,1H3,(H,22,23)(H3,15,17,18,21);2,5H,1,3-4H2,(H3,10,12,13,16).

What are the key properties of S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?

S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2617.43 g/mol, XLogP of 6.13, 66 rotatable bonds, 16 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[acetylsulfanylmethoxy-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate;2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(1-butoxy-1-oxopropan-2-yl)oxyphosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161323104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).