2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C56H99N12O18+ — CID 10214049

About 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 10214049) has the molecular formula C56H99N12O18+ and a molecular weight of 1228.47 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 10214049
• Molecular Formula: C56H99N12O18+
• Molecular Weight: 1228.47 g/mol
• Exact Mass: 1227.72
• IUPAC Name: 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CNC[C@H]1OC(OC(C(C(=O)O)N(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C2CCN=C(N)N2)C(O)C(C)C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](OC)[C@@H]1O
• InChI: InChI=1S/C56H98N12O18/c1-32(2)37(51(76)77)64-55(80)65-38(34-19-22-60-54(57)61-34)49(75)63-39(41(70)33(3)4)48(74)59-21-18-24-66(23-16-14-12-10-8-9-11-13-15-17-26-68(6)27-29-83-30-28-68)40(52(78)79)45(86-53-47(82-7)42(71)35(84-53)31-58-5)46-43(72)44(73)50(85-46)67-25-20-36(69)62-56(67)81/h20,25,32-35,37-47,50,53,58,70-73H,8-19,21-24,26-31H2,1-7H3,(H9-,57,59,60,61,62,63,64,65,69,74,75,76,77,78,79,80,81)/p+1/t34?,35-,37?,38?,39?,40?,41?,42-,43+,44-,45?,46+,47-,50-,53?/m1/s1
• InChIKey: AOKLVPHUDRFQAC-MMSBDXOFSA-O
• XLogP: -2.54
• TPSA: 421.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.47
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 10214049) is 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CNC[C@H]1OC(OC(C(C(=O)O)N(CCCCCCCCCCCC[N+]2(C)CCOCC2)CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C2CCN=C(N)N2)C(O)C(C)C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](OC)[C@@H]1O.

What is the InChIKey of 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is AOKLVPHUDRFQAC-MMSBDXOFSA-O. The full InChI is InChI=1S/C56H98N12O18/c1-32(2)37(51(76)77)64-55(80)65-38(34-19-22-60-54(57)61-34)49(75)63-39(41(70)33(3)4)48(74)59-21-18-24-66(23-16-14-12-10-8-9-11-13-15-17-26-68(6)27-29-83-30-28-68)40(52(78)79)45(86-53-47(82-7)42(71)35(84-53)31-58-5)46-43(72)44(73)50(85-46)67-25-20-36(69)62-56(67)81/h20,25,32-35,37-47,50,53,58,70-73H,8-19,21-24,26-31H2,1-7H3,(H9-,57,59,60,61,62,63,64,65,69,74,75,76,77,78,79,80,81)/p+1/t34?,35-,37?,38?,39?,40?,41?,42-,43+,44-,45?,46+,47-,50-,53?/m1/s1.

What are the key properties of 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1228.47 g/mol, XLogP of -2.54, 37 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[1-[3-[[1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylaminomethyl)oxolan-2-yl]oxyethyl]-[12-(4-methylmorpholin-4-ium-4-yl)dodecyl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).