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

C25H38N8O13Si — CID 160820498

IUPAC4-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
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(N[Si](C)(C)C)nc2=O)[C@@H](OC(C)=O)C1OC(C)=O.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H26N4O8Si.C8H12N4O5/c1-9(22)26-7-12-13(27-10(2)23)14(28-11(3)24)15(29-12)21-8-18-16(19-17(21)25)20-30(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h8,12-15H,7H2,1-6H3,(H,19,20,25);2-6,13-15H,1H2,(H2,9,11,16)/t12-,13?,14+,15-;3-,4?,5+,6-/m11/s1
InChIKeySFMDGBBHQLGXQY-CHLIKWGLSA-N
MW686.71 g/mol
LogP-2.96
Rot. Bonds9

About 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

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 (PubChem CID 160820498) has the molecular formula C25H38N8O13Si and a molecular weight of 686.71 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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate.

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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID160820498
Molecular FormulaC25H38N8O13Si
Molecular Weight686.71 g/mol
Exact Mass686.23
IUPAC Name4-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
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(N[Si](C)(C)C)nc2=O)[C@@H](OC(C)=O)C1OC(C)=O.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H26N4O8Si.C8H12N4O5/c1-9(22)26-7-12-13(27-10(2)23)14(28-11(3)24)15(29-12)21-8-18-16(19-17(21)25)20-30(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h8,12-15H,7H2,1-6H3,(H,19,20,25);2-6,13-15H,1H2,(H2,9,11,16)/t12-,13?,14+,15-;3-,4?,5+,6-/m11/s1
InChIKeySFMDGBBHQLGXQY-CHLIKWGLSA-N
XLogP-2.96
TPSA291.66 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[(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
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
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(propan-2-ylsulfanylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 122521990
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-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669

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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?
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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate (CID 160820498) is 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.
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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?
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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(N[Si](C)(C)C)nc2=O)[C@@H](OC(C)=O)C1OC(C)=O.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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is SFMDGBBHQLGXQY-CHLIKWGLSA-N. The full InChI is InChI=1S/C17H26N4O8Si.C8H12N4O5/c1-9(22)26-7-12-13(27-10(2)23)14(28-11(3)24)15(29-12)21-8-18-16(19-17(21)25)20-30(4,5)6;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h8,12-15H,7H2,1-6H3,(H,19,20,25);2-6,13-15H,1H2,(H2,9,11,16)/t12-,13?,14+,15-;3-,4?,5+,6-/m11/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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate?
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 has a molecular weight of 686.71 g/mol, XLogP of -2.96, 9 rotatable bonds, 5 hydrogen bond donors, and 21 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,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 160820498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).