5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C21H32N5O15P-2 — CID 59842106

About 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 59842106) has the molecular formula C21H32N5O15P-2 and a molecular weight of 625.48 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 59842106
• Molecular Formula: C21H32N5O15P-2
• Molecular Weight: 625.48 g/mol
• Exact Mass: 625.16
• IUPAC Name: 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: NCC(=O)NC1C(O)CC(OP(=O)([O-])CCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C21H34N5O15P/c22-6-12(30)25-13-8(28)5-21(19(34)35,40-17(13)14(31)9(29)7-27)41-42(37,38)4-2-10-15(32)16(33)18(39-10)26-3-1-11(23)24-20(26)36/h1,3,8-10,13-18,27-29,31-33H,2,4-7,22H2,(H,25,30)(H,34,35)(H,37,38)(H2,23,24,36)/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1
• InChIKey: HVWUWUSMPIPAQW-KJCROHGJSA-L
• XLogP: -7.84
• TPSA: 345.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.48
LogP ≤ 5	-7.84
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 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 59842106) is 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is NCC(=O)NC1C(O)CC(OP(=O)([O-])CCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is HVWUWUSMPIPAQW-KJCROHGJSA-L. The full InChI is InChI=1S/C21H34N5O15P/c22-6-12(30)25-13-8(28)5-21(19(34)35,40-17(13)14(31)9(29)7-27)41-42(37,38)4-2-10-15(32)16(33)18(39-10)26-3-1-11(23)24-20(26)36/h1,3,8-10,13-18,27-29,31-33H,2,4-7,22H2,(H,25,30)(H,34,35)(H,37,38)(H2,23,24,36)/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1.

What are the key properties of 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 625.48 g/mol, XLogP of -7.84, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoacetyl)amino]-2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 59842106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).