[(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium

C20H31N5O14P+ — CID 126759899

About [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium

[(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 126759899) has the molecular formula C20H31N5O14P+ and a molecular weight of 596.46 g/mol. Its IUPAC name is [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 126759899
• Molecular Formula: C20H31N5O14P+
• Molecular Weight: 596.46 g/mol
• Exact Mass: 596.16
• IUPAC Name: [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium
• SMILES: NCC(=O)NC1C(C[C@H](O)CO)O[C@](O[P+](=O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C20H30N5O14P/c21-5-13(29)24-14-9(28)4-20(18(32)33,38-10(14)3-8(27)6-26)39-40(35)36-7-11-15(30)16(31)17(37-11)25-2-1-12(22)23-19(25)34/h1-2,8-11,14-17,26-28,30-31H,3-7,21H2,(H3-,22,23,24,29,32,33,34)/p+1/t8-,9+,10?,11?,14?,15?,16?,17?,20+/m0/s1
• InChIKey: CQRZLFOJMHZVSU-KBSYFMAOSA-O
• XLogP: -4.75
• TPSA: 308.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium (CID 126759899) is [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium is NCC(=O)NC1C(C[C@H](O)CO)O[C@](O[P+](=O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)C[C@H]1O.

What is the InChIKey of [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is CQRZLFOJMHZVSU-KBSYFMAOSA-O. The full InChI is InChI=1S/C20H30N5O14P/c21-5-13(29)24-14-9(28)4-20(18(32)33,38-10(14)3-8(27)6-26)39-40(35)36-7-11-15(30)16(31)17(37-11)25-2-1-12(22)23-19(25)34/h1-2,8-11,14-17,26-28,30-31H,3-7,21H2,(H3-,22,23,24,29,32,33,34)/p+1/t8-,9+,10?,11?,14?,15?,16?,17?,20+/m0/s1.

What are the key properties of [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

[(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 596.46 g/mol, XLogP of -4.75, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-5-[(2-aminoacetyl)amino]-2-carboxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxan-2-yl]oxy-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 126759899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).