[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate

C23H36N4O20P2 — CID 87493051

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate (PubChem CID 87493051) has the molecular formula C23H36N4O20P2 and a molecular weight of 750.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
• PubChem CID: 87493051
• Molecular Formula: C23H36N4O20P2
• Molecular Weight: 750.50 g/mol
• Exact Mass: 750.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
• SMILES: CC(=O)N(C(=O)C(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@@H](C)C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C23H36N4O20P2/c1-8(27(10(3)29)19(33)9(2)43-18-14(24)22(35)45-11(6-28)15(18)31)21(34)46-17-12(7-42-49(40,41)47-48(37,38)39)44-20(16(17)32)26-5-4-13(30)25-23(26)36/h4-5,8-9,11-12,14-18,20,22,28,31-32,35H,6-7,24H2,1-3H3,(H,40,41)(H,25,30,36)(H2,37,38,39)/t8-,9?,11+,12+,14+,15+,16+,17+,18+,20+,22-/m0/s1
• InChIKey: LBDWDCLVMGYWIM-WTFAENEOSA-N
• XLogP: -5.13
• TPSA: 366.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.50
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate (CID 87493051) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate is CC(=O)N(C(=O)C(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@@H](C)C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate?

The InChIKey is LBDWDCLVMGYWIM-WTFAENEOSA-N. The full InChI is InChI=1S/C23H36N4O20P2/c1-8(27(10(3)29)19(33)9(2)43-18-14(24)22(35)45-11(6-28)15(18)31)21(34)46-17-12(7-42-49(40,41)47-48(37,38)39)44-20(16(17)32)26-5-4-13(30)25-23(26)36/h4-5,8-9,11-12,14-18,20,22,28,31-32,35H,6-7,24H2,1-3H3,(H,40,41)(H,25,30,36)(H2,37,38,39)/t8-,9?,11+,12+,14+,15+,16+,17+,18+,20+,22-/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate has a molecular weight of 750.50 g/mol, XLogP of -5.13, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate is sourced from PubChem (CID 87493051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).