[(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate

C46H73N6O23P3 — CID 174035343

About [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate

[(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate (PubChem CID 174035343) has the molecular formula C46H73N6O23P3 and a molecular weight of 1171.03 g/mol. Its IUPAC name is [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate
• PubChem CID: 174035343
• Molecular Formula: C46H73N6O23P3
• Molecular Weight: 1171.03 g/mol
• Exact Mass: 1170.39
• IUPAC Name: [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate
• SMILES: CCCCOP(=O)(OC)OCC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(OC)OC1CC2O[C@@H](C(C(=O)NC(=O)/C(C)=C\N)C(C)CC3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(=O)(OC)OCCCO)C[C@H]2OC1C
• InChI: InChI=1S/C46H73N6O23P3/c1-10-11-14-66-76(60,63-7)68-24-37-35(20-39(72-37)52-23-28(5)43(56)50-46(52)59)75-78(62,65-9)73-30-17-33-32(69-29(30)6)18-36(70-33)40(44(57)48-41(54)26(3)21-47)25(2)16-31-34(74-77(61,64-8)67-15-12-13-53)19-38(71-31)51-22-27(4)42(55)49-45(51)58/h21-23,25,29-40,53H,10-20,24,47H2,1-9H3,(H,48,54,57)(H,49,55,58)(H,50,56,59)/b26-21-/t25?,29?,30?,31?,32-,33?,34-,35-,36-,37?,38-,39-,40?,76?,77?,78?/m1/s1
• InChIKey: NLEYRECQGHEPSG-KIAMIAPTSA-N
• XLogP: 3.41
• TPSA: 373.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.03
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate?

The IUPAC name of [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate (CID 174035343) is [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate.

What is the SMILES notation for [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate?

The canonical SMILES for [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate is CCCCOP(=O)(OC)OCC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(OC)OC1CC2O[C@@H](C(C(=O)NC(=O)/C(C)=C\N)C(C)CC3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(=O)(OC)OCCCO)C[C@H]2OC1C.

What is the InChIKey of [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate?

The InChIKey is NLEYRECQGHEPSG-KIAMIAPTSA-N. The full InChI is InChI=1S/C46H73N6O23P3/c1-10-11-14-66-76(60,63-7)68-24-37-35(20-39(72-37)52-23-28(5)43(56)50-46(52)59)75-78(62,65-9)73-30-17-33-32(69-29(30)6)18-36(70-33)40(44(57)48-41(54)26(3)21-47)25(2)16-31-34(74-77(61,64-8)67-15-12-13-53)19-38(71-31)51-22-27(4)42(55)49-45(51)58/h21-23,25,29-40,53H,10-20,24,47H2,1-9H3,(H,48,54,57)(H,49,55,58)(H,50,56,59)/b26-21-/t25?,29?,30?,31?,32-,33?,34-,35-,36-,37?,38-,39-,40?,76?,77?,78?/m1/s1.

What are the key properties of [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate?

[(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate has a molecular weight of 1171.03 g/mol, XLogP of 3.41, 28 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR)-2-[1-[[(Z)-3-amino-2-methylprop-2-enoyl]amino]-4-[(3R,5R)-3-[3-hydroxypropoxy(methoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-methyl-1-oxobutan-2-yl]-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] [(3R,5R)-2-[[butoxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl phosphate is sourced from PubChem (CID 174035343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).