4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine

C29H51N8O13Si2+ — CID 161499074

IUPAC4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine
SMILESCC[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.C[Si](C)(C)Nc1nc[nH+]c(O[Si](C)(C)C)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C12H18O7.C9H20N4OSi2.C8H12N4O5/c1-5-9-10(16-6(2)13)11(17-7(3)14)12(19-9)18-8(4)15;1-15(2,3)13-8-10-7-11-9(12-8)14-16(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h9-12H,5H2,1-4H3;7H,1-6H3,(H,10,11,12,13);2-6,13-15H,1H2,(H2,9,11,16)/p+1/t9-,10?,11+,12?;;3-,4?,5+,6-/m1.1/s1
InChIKeyMHXGHANVQQYUFE-ZWIBLQTGSA-O
MW775.94 g/mol
LogP-0.87
Rot. Bonds10

About 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine

4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine (PubChem CID 161499074) has the molecular formula C29H51N8O13Si2+ and a molecular weight of 775.94 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine
PubChem CID161499074
Molecular FormulaC29H51N8O13Si2+
Molecular Weight775.94 g/mol
Exact Mass775.31
IUPAC Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine
SMILESCC[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.C[Si](C)(C)Nc1nc[nH+]c(O[Si](C)(C)C)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C12H18O7.C9H20N4OSi2.C8H12N4O5/c1-5-9-10(16-6(2)13)11(17-7(3)14)12(19-9)18-8(4)15;1-15(2,3)13-8-10-7-11-9(12-8)14-16(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h9-12H,5H2,1-4H3;7H,1-6H3,(H,10,11,12,13);2-6,13-15H,1H2,(H2,9,11,16)/p+1/t9-,10?,11+,12?;;3-,4?,5+,6-/m1.1/s1
InChIKeyMHXGHANVQQYUFE-ZWIBLQTGSA-O
XLogP-0.87
TPSA293.03 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine with MolForge

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Related Compounds

4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 160820498
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 169433688
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 53375611
[(2R,3S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 59600113
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine (CID 161499074) is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine is CC[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.C[Si](C)(C)Nc1nc[nH+]c(O[Si](C)(C)C)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine?
The InChIKey is MHXGHANVQQYUFE-ZWIBLQTGSA-O. The full InChI is InChI=1S/C12H18O7.C9H20N4OSi2.C8H12N4O5/c1-5-9-10(16-6(2)13)11(17-7(3)14)12(19-9)18-8(4)15;1-15(2,3)13-8-10-7-11-9(12-8)14-16(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h9-12H,5H2,1-4H3;7H,1-6H3,(H,10,11,12,13);2-6,13-15H,1H2,(H2,9,11,16)/p+1/t9-,10?,11+,12?;;3-,4?,5+,6-/m1.1/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine?
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine has a molecular weight of 775.94 g/mol, XLogP of -0.87, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S)-4,5-diacetyloxy-2-ethyloxolan-3-yl] acetate;N-trimethylsilyl-4-trimethylsilyloxy-1,3,5-triazin-5-ium-2-amine is sourced from PubChem (CID 161499074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).