trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)

C30H51N6Na3O33P6 — CID 122130824

IUPACtrisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)
SMILESCC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C10H17N2O11P2.3Na/c3*1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3*5-8H,2-4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/q3*-1;3*+1/t3*5?,6-,7+,8+;;;/m000.../s1
InChIKeyLSYRORCPVPWWCC-CAGWWTTLSA-N
MW1278.56 g/mol
LogP-14.25
Rot. Bonds18

About trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)

trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate) (PubChem CID 122130824) has the molecular formula C30H51N6Na3O33P6 and a molecular weight of 1278.56 g/mol. Its IUPAC name is trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate).

Molecular Properties

Compound Nametrisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)
PubChem CID122130824
Molecular FormulaC30H51N6Na3O33P6
Molecular Weight1278.56 g/mol
Exact Mass1278.06
IUPAC Nametrisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)
SMILESCC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C10H17N2O11P2.3Na/c3*1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3*5-8H,2-4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/q3*-1;3*+1/t3*5?,6-,7+,8+;;;/m000.../s1
InChIKeyLSYRORCPVPWWCC-CAGWWTTLSA-N
XLogP-14.25
TPSA584.97 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.56
LogP ≤ 5-14.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 45052296
CID 156592060
CID 156592060
[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 156589497
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594897
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
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
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135506352
1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 45052348
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 77282564
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[3-[hydroxy-[[4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 10189666

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)?
The IUPAC name of trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate) (CID 122130824) is trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate).
What is the SMILES notation for trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)?
The canonical SMILES for trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate) is CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.CC1CN([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)?
The InChIKey is LSYRORCPVPWWCC-CAGWWTTLSA-N. The full InChI is InChI=1S/3C10H17N2O11P2.3Na/c3*1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3*5-8H,2-4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/q3*-1;3*+1/t3*5?,6-,7+,8+;;;/m000.../s1.
What are the key properties of trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)?
trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate) has a molecular weight of 1278.56 g/mol, XLogP of -14.25, 18 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate) is sourced from PubChem (CID 122130824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).