sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate

C20H39N8NaO8 — CID 158552302

IUPACsodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate
SMILESCCC1O[C@@H](N2CN=C(N)NC2=O)CC1C.CO.C[O-].NC1=NCN([C@H]2CC(O)C(CO)O2)C(=O)N1.[Na+]
InChIInChI=1S/C10H18N4O2.C8H14N4O4.CH4O.CH3O.Na/c1-3-7-6(2)4-8(16-7)14-5-12-9(11)13-10(14)15;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;2*1-2;/h6-8H,3-5H2,1-2H3,(H3,11,12,13,15);4-6,13-14H,1-3H2,(H3,9,10,11,15);2H,1H3;1H3;/q;;;-1;+1/t6?,7?,8-;4?,5?,6-;;;/m11.../s1
InChIKeyHPWFODSTIDAPJC-LZAQMADSSA-N
MW542.57 g/mol
LogP-6.21
Rot. Bonds4

About sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate

sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate (PubChem CID 158552302) has the molecular formula C20H39N8NaO8 and a molecular weight of 542.57 g/mol. Its IUPAC name is sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate.

Molecular Properties

Compound Namesodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate
PubChem CID158552302
Molecular FormulaC20H39N8NaO8
Molecular Weight542.57 g/mol
Exact Mass542.28
IUPAC Namesodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate
SMILESCCC1O[C@@H](N2CN=C(N)NC2=O)CC1C.CO.C[O-].NC1=NCN([C@H]2CC(O)C(CO)O2)C(=O)N1.[Na+]
InChIInChI=1S/C10H18N4O2.C8H14N4O4.CH4O.CH3O.Na/c1-3-7-6(2)4-8(16-7)14-5-12-9(11)13-10(14)15;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;2*1-2;/h6-8H,3-5H2,1-2H3,(H3,11,12,13,15);4-6,13-14H,1-3H2,(H3,9,10,11,15);2H,1H3;1H3;/q;;;-1;+1/t6?,7?,8-;4?,5?,6-;;;/m11.../s1
InChIKeyHPWFODSTIDAPJC-LZAQMADSSA-N
XLogP-6.21
TPSA243.65 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 5-6.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate with MolForge

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Related Compounds

(2R,5R)-5-(6-amino-2-methylidene-1,4-dihydro-1,3,5-triazin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90295339
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 121273274
6-amino-3-(5-ethyl-4-methyloxolan-2-yl)-1,4-dihydro-1,3,5-triazin-2-one;benzyl carbonochloridate;benzyl 5-(5-ethyl-4-methyloxolan-2-yl)-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate;benzyl N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate;N,N-diethylethanamine;methanol;nonyl carbonochloridate;nonyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-4-oxo-1,3,5-triazinane-1-carboxylate;nonyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
CID 159690941
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 5270803
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 15788248
6-amino-3-[(4R,6R)-2-ethoxy-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 70927154
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-ol
CID 149159017

Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate?
The IUPAC name of sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate (CID 158552302) is sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate.
What is the SMILES notation for sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate?
The canonical SMILES for sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate is CCC1O[C@@H](N2CN=C(N)NC2=O)CC1C.CO.C[O-].NC1=NCN([C@H]2CC(O)C(CO)O2)C(=O)N1.[Na+].
What is the InChIKey of sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate?
The InChIKey is HPWFODSTIDAPJC-LZAQMADSSA-N. The full InChI is InChI=1S/C10H18N4O2.C8H14N4O4.CH4O.CH3O.Na/c1-3-7-6(2)4-8(16-7)14-5-12-9(11)13-10(14)15;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;2*1-2;/h6-8H,3-5H2,1-2H3,(H3,11,12,13,15);4-6,13-14H,1-3H2,(H3,9,10,11,15);2H,1H3;1H3;/q;;;-1;+1/t6?,7?,8-;4?,5?,6-;;;/m11.../s1.
What are the key properties of sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate?
sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate has a molecular weight of 542.57 g/mol, XLogP of -6.21, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate is sourced from PubChem (CID 158552302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).