(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid

C28H48N6O13 — CID 510163

About (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid

(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid (PubChem CID 510163) has the molecular formula C28H48N6O13 and a molecular weight of 676.72 g/mol. Its IUPAC name is (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid
• PubChem CID: 510163
• Molecular Formula: C28H48N6O13
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.33
• IUPAC Name: (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid
• SMILES: CCCCCCNC(=O)[C@H]([C@@H](OC1O[C@H](CN)[C@@H](O)[C@H]1O)C1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C[C@H](O)C(NC)C(=O)O
• InChI: InChI=1S/C28H48N6O13/c1-4-5-6-7-9-31-24(41)17(33(3)12-13(35)16(30-2)26(42)43)22(47-27-21(40)18(37)14(11-29)45-27)23-19(38)20(39)25(46-23)34-10-8-15(36)32-28(34)44/h8,10,13-14,16-23,25,27,30,35,37-40H,4-7,9,11-12,29H2,1-3H3,(H,31,41)(H,42,43)(H,32,36,44)/t13-,14+,16?,17-,18+,19-,20+,21+,22+,23?,25?,27?/m0/s1
• InChIKey: WGBDZIYMQOUKTN-AQIDCLKFSA-N
• XLogP: -5.02
• TPSA: 291.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	-5.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid (CID 510163) is (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid is CCCCCCNC(=O)[C@H]([C@@H](OC1O[C@H](CN)[C@@H](O)[C@H]1O)C1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C[C@H](O)C(NC)C(=O)O.

What is the InChIKey of (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid?

The InChIKey is WGBDZIYMQOUKTN-AQIDCLKFSA-N. The full InChI is InChI=1S/C28H48N6O13/c1-4-5-6-7-9-31-24(41)17(33(3)12-13(35)16(30-2)26(42)43)22(47-27-21(40)18(37)14(11-29)45-27)23-19(38)20(39)25(46-23)34-10-8-15(36)32-28(34)44/h8,10,13-14,16-23,25,27,30,35,37-40H,4-7,9,11-12,29H2,1-3H3,(H,31,41)(H,42,43)(H,32,36,44)/t13-,14+,16?,17-,18+,19-,20+,21+,22+,23?,25?,27?/m0/s1.

What are the key properties of (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid?

(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid has a molecular weight of 676.72 g/mol, XLogP of -5.02, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid is sourced from PubChem (CID 510163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).