[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate

C14H23N5O6 — CID 164541203

IUPAC[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)C(N)C(=O)OC[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@@H](O)C1O
InChIInChI=1S/C14H23N5O6/c1-3-6(2)9(16)13(22)24-5-7-10(20)11(21)12(25-7)19-14(23)18-8(15)4-17-19/h4,6-7,9-12,20-21H,3,5,16H2,1-2H3,(H2,15,18,23)/t6-,7-,9?,10?,11+,12-/m1/s1
InChIKeyULAYCMQSSRIYPC-GSWBDQLXSA-N
MW357.37 g/mol
LogP-2.24
Rot. Bonds6

About [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate

[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate (PubChem CID 164541203) has the molecular formula C14H23N5O6 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate
PubChem CID164541203
Molecular FormulaC14H23N5O6
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)C(N)C(=O)OC[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@@H](O)C1O
InChIInChI=1S/C14H23N5O6/c1-3-6(2)9(16)13(22)24-5-7-10(20)11(21)12(25-7)19-14(23)18-8(15)4-17-19/h4,6-7,9-12,20-21H,3,5,16H2,1-2H3,(H2,15,18,23)/t6-,7-,9?,10?,11+,12-/m1/s1
InChIKeyULAYCMQSSRIYPC-GSWBDQLXSA-N
XLogP-2.24
TPSA175.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate with MolForge

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Related Compounds

[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 164803704
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174229350
5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazin-3-one
CID 174224301
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
CID 171762986
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 164541235
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-aminopropanoate
CID 163606977
[(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate
CID 165107360
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate (CID 164541203) is [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate is CC[C@@H](C)C(N)C(=O)OC[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@@H](O)C1O.
What is the InChIKey of [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate?
The InChIKey is ULAYCMQSSRIYPC-GSWBDQLXSA-N. The full InChI is InChI=1S/C14H23N5O6/c1-3-6(2)9(16)13(22)24-5-7-10(20)11(21)12(25-7)19-14(23)18-8(15)4-17-19/h4,6-7,9-12,20-21H,3,5,16H2,1-2H3,(H2,15,18,23)/t6-,7-,9?,10?,11+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate?
[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate has a molecular weight of 357.37 g/mol, XLogP of -2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 164541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).