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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid

C54H95N11O17 — CID 10307364

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]-pentadecylamino]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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 10307364) has the molecular formula C54H95N11O17 and a molecular weight of 1170.41 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]-pentadecylamino]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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 10307364
• Molecular Formula: C54H95N11O17
• Molecular Weight: 1170.41 g/mol
• Exact Mass: 1169.69
• 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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CCCCCCCCCCCCCCCN(CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(O)C(C)C)C(C(=O)O)C(OC1O[C@H](CNC)[C@@H](O)[C@H]1OC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C54H95N11O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26-64(27-21-24-57-46(71)37(39(67)31(4)5)61-47(72)36(32-22-25-58-52(55)59-32)63-53(77)62-35(30(2)3)49(73)74)38(50(75)76)43(82-51-45(79-7)40(68)33(80-51)29-56-6)44-41(69)42(70)48(81-44)65-28-23-34(66)60-54(65)78/h23,28,30-33,35-45,48,51,56,67-70H,8-22,24-27,29H2,1-7H3,(H,57,71)(H,61,72)(H,73,74)(H,75,76)(H3,55,58,59)(H,60,66,78)(H2,62,63,77)/t32?,33-,35?,36?,37?,38?,39?,40-,41+,42-,43?,44+,45-,48-,51?/m1/s1
• InChIKey: PHDAUOCAVJCSHE-UNDDXPCPSA-N
• XLogP: -0.83
• TPSA: 412.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.41
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-pentadecylamino]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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid (CID 10307364) 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]-pentadecylamino]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]-pentadecylamino]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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is CCCCCCCCCCCCCCCN(CCCNC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(O)C(C)C)C(C(=O)O)C(OC1O[C@H](CNC)[C@@H](O)[C@H]1OC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is PHDAUOCAVJCSHE-UNDDXPCPSA-N. The full InChI is InChI=1S/C54H95N11O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26-64(27-21-24-57-46(71)37(39(67)31(4)5)61-47(72)36(32-22-25-58-52(55)59-32)63-53(77)62-35(30(2)3)49(73)74)38(50(75)76)43(82-51-45(79-7)40(68)33(80-51)29-56-6)44-41(69)42(70)48(81-44)65-28-23-34(66)60-54(65)78/h23,28,30-33,35-45,48,51,56,67-70H,8-22,24-27,29H2,1-7H3,(H,57,71)(H,61,72)(H,73,74)(H,75,76)(H3,55,58,59)(H,60,66,78)(H2,62,63,77)/t32?,33-,35?,36?,37?,38?,39?,40-,41+,42-,43?,44+,45-,48-,51?/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]-pentadecylamino]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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1170.41 g/mol, XLogP of -0.83, 38 rotatable bonds, 14 hydrogen bond donors, and 21 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]-pentadecylamino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10307364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).