trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C31H45N5Na3O24P — CID 101052617

IUPACtrisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2/N=C(\C)[O-])(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H48N5O24P.3Na/c1-10(39)33-18-12(41)5-30(27(48)49,58-24(18)20(44)14(43)7-37)57-15(8-38)22(46)25-19(34-11(2)40)13(42)6-31(59-25,28(50)51)60-61(53,54)55-9-16-21(45)23(47)26(56-16)36-4-3-17(32)35-29(36)52;;;/h3-4,12-16,18-26,37-38,41-47H,5-9H2,1-2H3,(H,33,39)(H,34,40)(H,48,49)(H,50,51)(H,53,54)(H2,32,35,52);;;/q;3*+1/p-3/t12-,13-,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25+,26+,30+,31+;;;/m0.../s1
InChIKeyYRJVFVUHRANQLN-IRADMINYSA-K
MW971.66 g/mol
LogP-19.14
Rot. Bonds18

About trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 101052617) has the molecular formula C31H45N5Na3O24P and a molecular weight of 971.66 g/mol. Its IUPAC name is trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID101052617
Molecular FormulaC31H45N5Na3O24P
Molecular Weight971.66 g/mol
Exact Mass971.19
IUPAC Nametrisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2/N=C(\C)[O-])(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H48N5O24P.3Na/c1-10(39)33-18-12(41)5-30(27(48)49,58-24(18)20(44)14(43)7-37)57-15(8-38)22(46)25-19(34-11(2)40)13(42)6-31(59-25,28(50)51)60-61(53,54)55-9-16-21(45)23(47)26(56-16)36-4-3-17(32)35-29(36)52;;;/h3-4,12-16,18-26,37-38,41-47H,5-9H2,1-2H3,(H,33,39)(H,34,40)(H,48,49)(H,50,51)(H,53,54)(H2,32,35,52);;;/q;3*+1/p-3/t12-,13-,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25+,26+,30+,31+;;;/m0.../s1
InChIKeyYRJVFVUHRANQLN-IRADMINYSA-K
XLogP-19.14
TPSA483.93 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.66
LogP ≤ 5-19.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 101052617) is trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is C/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2/N=C(\C)[O-])(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is YRJVFVUHRANQLN-IRADMINYSA-K. The full InChI is InChI=1S/C31H48N5O24P.3Na/c1-10(39)33-18-12(41)5-30(27(48)49,58-24(18)20(44)14(43)7-37)57-15(8-38)22(46)25-19(34-11(2)40)13(42)6-31(59-25,28(50)51)60-61(53,54)55-9-16-21(45)23(47)26(56-16)36-4-3-17(32)35-29(36)52;;;/h3-4,12-16,18-26,37-38,41-47H,5-9H2,1-2H3,(H,33,39)(H,34,40)(H,48,49)(H,50,51)(H,53,54)(H2,32,35,52);;;/q;3*+1/p-3/t12-,13-,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25+,26+,30+,31+;;;/m0.../s1.
What are the key properties of trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 971.66 g/mol, XLogP of -19.14, 18 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-6-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101052617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).