pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene

C78H152N13Na5O47P2 — CID 159001944

About pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene

pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene (PubChem CID 159001944) has the molecular formula C78H152N13Na5O47P2 and a molecular weight of 2201.02 g/mol. Its IUPAC name is pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene.

Molecular Properties

• Compound Name: pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene
• PubChem CID: 159001944
• Molecular Formula: C78H152N13Na5O47P2
• Molecular Weight: 2201.02 g/mol
• Exact Mass: 2199.89
• IUPAC Name: pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene
• SMILES: C.C.C.C.C.C.C.C.C=CC.C=O.C=O.CC.CC.CNCC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO.NC1C(O)OC(CO)C(O)C1O.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.Nc1ccn(C2OC(CCP(=O)([O-])OC3(C(=O)[O-])CC(O)C(NC(=O)CNC=O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H34N5O16P.C21H34N5O15P.C12H22N2O9.C6H13NO5.C3H6.2C2H6.2CH2O.8CH4.5Na/c23-12-1-3-27(21(38)25-12)19-17(35)16(34)11(41-19)2-4-44(39,40)43-22(20(36)37)5-9(30)14(26-13(32)6-24-8-29)18(42-22)15(33)10(31)7-28;22-6-12(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;1-13-3-7(18)14-8-5(16)2-12(22,11(20)21)23-10(8)9(19)6(17)4-15;7-3-5(10)4(9)2(1-8)12-6(3)11;1-3-2;4*1-2;;;;;;;;;;;;;/h1,3,8-11,14-19,28,30-31,33-35H,2,4-7H2,(H,24,29)(H,26,32)(H,36,37)(H,39,40)(H2,23,25,38);1,3,8-10,13-18,27-29,31-33H,2,4-7,22H2,(H,25,30)(H,34,35)(H,37,38)(H2,23,24,36);5-6,8-10,13,15-17,19,22H,2-4H2,1H3,(H,14,18)(H,20,21);2-6,8-11H,1,7H2;3H,1H2,2H3;2*1-2H3;2*1H2;8*1H4;;;;;/q;;;;;;;;;;;;;;;;;5*+1/p-5/t9?,10-,11?,14?,15-,16?,17?,18?,19?,22?;8?,9-,10?,13?,14-,15?,16?,17?,18?,21?;5?,6-,8?,9-,10?,12?;;;;;;;;;;;;;;;;;;;/m111.................../s1
• InChIKey: IRTPLDRJNIYZRK-WAWMLKJMSA-I
• XLogP: -32.17
• TPSA: 1035.75 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 56
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.02
LogP ≤ 5	-32.17
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene?

The IUPAC name of pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene (CID 159001944) is pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene.

What is the SMILES notation for pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene?

The canonical SMILES for pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene is C.C.C.C.C.C.C.C.C=CC.C=O.C=O.CC.CC.CNCC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO.NC1C(O)OC(CO)C(O)C1O.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.Nc1ccn(C2OC(CCP(=O)([O-])OC3(C(=O)[O-])CC(O)C(NC(=O)CNC=O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene?

The InChIKey is IRTPLDRJNIYZRK-WAWMLKJMSA-I. The full InChI is InChI=1S/C22H34N5O16P.C21H34N5O15P.C12H22N2O9.C6H13NO5.C3H6.2C2H6.2CH2O.8CH4.5Na/c23-12-1-3-27(21(38)25-12)19-17(35)16(34)11(41-19)2-4-44(39,40)43-22(20(36)37)5-9(30)14(26-13(32)6-24-8-29)18(42-22)15(33)10(31)7-28;22-6-12(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;1-13-3-7(18)14-8-5(16)2-12(22,11(20)21)23-10(8)9(19)6(17)4-15;7-3-5(10)4(9)2(1-8)12-6(3)11;1-3-2;4*1-2;;;;;;;;;;;;;/h1,3,8-11,14-19,28,30-31,33-35H,2,4-7H2,(H,24,29)(H,26,32)(H,36,37)(H,39,40)(H2,23,25,38);1,3,8-10,13-18,27-29,31-33H,2,4-7,22H2,(H,25,30)(H,34,35)(H,37,38)(H2,23,24,36);5-6,8-10,13,15-17,19,22H,2-4H2,1H3,(H,14,18)(H,20,21);2-6,8-11H,1,7H2;3H,1H2,2H3;2*1-2H3;2*1H2;8*1H4;;;;;/q;;;;;;;;;;;;;;;;;5*+1/p-5/t9?,10-,11?,14?,15-,16?,17?,18?,19?,22?;8?,9-,10?,13?,14-,15?,16?,17?,18?,21?;5?,6-,8?,9-,10?,12?;;;;;;;;;;;;;;;;;;;/m111.................../s1.

What are the key properties of pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene?

pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene has a molecular weight of 2201.02 g/mol, XLogP of -32.17, 34 rotatable bonds, 30 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;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;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-oxidophosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;2,4-dihydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;ethane;formaldehyde;methane;prop-1-ene is sourced from PubChem (CID 159001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).