4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C31H58N12O13P2 — CID 91321689

IUPAC4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESCC[C@@H](O)Cn1c(C)nc(N)nc1=O.CC[C@H](Cn1c(C)nc(N)nc1=O)OCP(=O)(OC(C)C)OC(C)C.Cc1nc(N)nc(=O)n1C[C@@H](CO)OCP(=O)(O)O
InChIInChI=1S/C15H29N4O5P.C8H15N4O6P.C8H14N4O2/c1-7-13(8-19-12(6)17-14(16)18-15(19)20)22-9-25(21,23-10(2)3)24-11(4)5;1-5-10-7(9)11-8(14)12(5)2-6(3-13)18-4-19(15,16)17;1-3-6(13)4-12-5(2)10-7(9)11-8(12)14/h10-11,13H,7-9H2,1-6H3,(H2,16,18,20);6,13H,2-4H2,1H3,(H2,9,11,14)(H2,15,16,17);6,13H,3-4H2,1-2H3,(H2,9,11,14)/t13-;2*6-/m101/s1
InChIKeyRYUKQDRBDOABIQ-NXGXZISYSA-N
MW868.82 g/mol
LogP-0.33
Rot. Bonds19

About 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 91321689) has the molecular formula C31H58N12O13P2 and a molecular weight of 868.82 g/mol. Its IUPAC name is 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID91321689
Molecular FormulaC31H58N12O13P2
Molecular Weight868.82 g/mol
Exact Mass868.37
IUPAC Name4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESCC[C@@H](O)Cn1c(C)nc(N)nc1=O.CC[C@H](Cn1c(C)nc(N)nc1=O)OCP(=O)(OC(C)C)OC(C)C.Cc1nc(N)nc(=O)n1C[C@@H](CO)OCP(=O)(O)O
InChIInChI=1S/C15H29N4O5P.C8H15N4O6P.C8H14N4O2/c1-7-13(8-19-12(6)17-14(16)18-15(19)20)22-9-25(21,23-10(2)3)24-11(4)5;1-5-10-7(9)11-8(14)12(5)2-6(3-13)18-4-19(15,16)17;1-3-6(13)4-12-5(2)10-7(9)11-8(12)14/h10-11,13H,7-9H2,1-6H3,(H2,16,18,20);6,13H,2-4H2,1H3,(H2,9,11,14)(H2,15,16,17);6,13H,3-4H2,1-2H3,(H2,9,11,14)/t13-;2*6-/m101/s1
InChIKeyRYUKQDRBDOABIQ-NXGXZISYSA-N
XLogP-0.33
TPSA373.38 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 91321689) is 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is CC[C@@H](O)Cn1c(C)nc(N)nc1=O.CC[C@H](Cn1c(C)nc(N)nc1=O)OCP(=O)(OC(C)C)OC(C)C.Cc1nc(N)nc(=O)n1C[C@@H](CO)OCP(=O)(O)O.
What is the InChIKey of 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is RYUKQDRBDOABIQ-NXGXZISYSA-N. The full InChI is InChI=1S/C15H29N4O5P.C8H15N4O6P.C8H14N4O2/c1-7-13(8-19-12(6)17-14(16)18-15(19)20)22-9-25(21,23-10(2)3)24-11(4)5;1-5-10-7(9)11-8(14)12(5)2-6(3-13)18-4-19(15,16)17;1-3-6(13)4-12-5(2)10-7(9)11-8(12)14/h10-11,13H,7-9H2,1-6H3,(H2,16,18,20);6,13H,2-4H2,1H3,(H2,9,11,14)(H2,15,16,17);6,13H,3-4H2,1-2H3,(H2,9,11,14)/t13-;2*6-/m101/s1.
What are the key properties of 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 868.82 g/mol, XLogP of -0.33, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 91321689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).