tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate

C36H60N12Na4O52P12 — CID 71773956

IUPACtetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
SMILESNc1ccn([C@@H]2C[C@@H]([O-])[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C9H15N3O13P3.4Na/c4*10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;;/h4*1-2,5-6,8H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;;/q4*-1;4*+1/t4*5-,6+,8+;;;;/m1000..../s1
InChIKeyVVOFLJHOXORFRI-HTLSOESMSA-N
MW1956.56 g/mol
LogP-19.24
Rot. Bonds32

About tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate

tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate (PubChem CID 71773956) has the molecular formula C36H60N12Na4O52P12 and a molecular weight of 1956.56 g/mol. Its IUPAC name is tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate.

Molecular Properties

Compound Nametetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
PubChem CID71773956
Molecular FormulaC36H60N12Na4O52P12
Molecular Weight1956.56 g/mol
Exact Mass1955.89
IUPAC Nametetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
SMILESNc1ccn([C@@H]2C[C@@H]([O-])[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C9H15N3O13P3.4Na/c4*10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;;/h4*1-2,5-6,8H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;;/q4*-1;4*+1/t4*5-,6+,8+;;;;/m1000..../s1
InChIKeyVVOFLJHOXORFRI-HTLSOESMSA-N
XLogP-19.24
TPSA1012.08 Ų
H-Bond Donors20
H-Bond Acceptors48
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.56
LogP ≤ 5-19.24
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate with MolForge

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Related Compounds

lithium [[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 171035873
trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate
CID 51358601
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172745560
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170

Frequently Asked Questions

What is the IUPAC name of tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate?
The IUPAC name of tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate (CID 71773956) is tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate.
What is the SMILES notation for tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate?
The canonical SMILES for tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate is Nc1ccn([C@@H]2C[C@@H]([O-])[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate?
The InChIKey is VVOFLJHOXORFRI-HTLSOESMSA-N. The full InChI is InChI=1S/4C9H15N3O13P3.4Na/c4*10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;;/h4*1-2,5-6,8H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;;/q4*-1;4*+1/t4*5-,6+,8+;;;;/m1000..../s1.
What are the key properties of tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate?
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate has a molecular weight of 1956.56 g/mol, XLogP of -19.24, 32 rotatable bonds, 20 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate is sourced from PubChem (CID 71773956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).