(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

C19H31N5O11 — CID 155302053

About (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (PubChem CID 155302053) has the molecular formula C19H31N5O11 and a molecular weight of 505.48 g/mol. Its IUPAC name is (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
• PubChem CID: 155302053
• Molecular Formula: C19H31N5O11
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.20
• IUPAC Name: (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
• SMILES: NCCCNC(C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1OC[C@@](O)(n2ccc(=O)[nH]c2=O)[C@H]1O
• InChI: InChI=1S/C19H31N5O11/c20-3-1-4-22-10(16(29)30)13(35-17-12(27)11(26)8(6-21)34-17)14-15(28)19(32,7-33-14)24-5-2-9(25)23-18(24)31/h2,5,8,10-15,17,22,26-28,32H,1,3-4,6-7,20-21H2,(H,29,30)(H,23,25,31)/t8-,10?,11-,12-,13+,14-,15+,17+,19+/m1/s1
• InChIKey: XEPYQCYCFVJREG-QHLAUEBHSA-N
• XLogP: -5.88
• TPSA: 264.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The IUPAC name of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (CID 155302053) is (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The canonical SMILES for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is NCCCNC(C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1OC[C@@](O)(n2ccc(=O)[nH]c2=O)[C@H]1O.

What is the InChIKey of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

The InChIKey is XEPYQCYCFVJREG-QHLAUEBHSA-N. The full InChI is InChI=1S/C19H31N5O11/c20-3-1-4-22-10(16(29)30)13(35-17-12(27)11(26)8(6-21)34-17)14-15(28)19(32,7-33-14)24-5-2-9(25)23-18(24)31/h2,5,8,10-15,17,22,26-28,32H,1,3-4,6-7,20-21H2,(H,29,30)(H,23,25,31)/t8-,10?,11-,12-,13+,14-,15+,17+,19+/m1/s1.

What are the key properties of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?

(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid has a molecular weight of 505.48 g/mol, XLogP of -5.88, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3-aminopropylamino)-3-[(2S,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is sourced from PubChem (CID 155302053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).