methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate

C14H21N6O7PS — CID 11812375

IUPACmethyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H21N6O7PS/c1-7-5-20(14(23)16-12(7)21)11-4-9(17-19-15)10(27-11)6-26-28(24,29)18-8(2)13(22)25-3/h5,8-11H,4,6H2,1-3H3,(H,16,21,23)(H2,18,24,29)/t8-,9-,10+,11+,28?/m0/s1
InChIKeyQOSJGHYJMUCETG-RUOZZZGMSA-N
MW448.40 g/mol
LogP0.20
Rot. Bonds8

About methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate (PubChem CID 11812375) has the molecular formula C14H21N6O7PS and a molecular weight of 448.40 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
PubChem CID11812375
Molecular FormulaC14H21N6O7PS
Molecular Weight448.40 g/mol
Exact Mass448.09
IUPAC Namemethyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H21N6O7PS/c1-7-5-20(14(23)16-12(7)21)11-4-9(17-19-15)10(27-11)6-26-28(24,29)18-8(2)13(22)25-3/h5,8-11H,4,6H2,1-3H3,(H,16,21,23)(H2,18,24,29)/t8-,9-,10+,11+,28?/m0/s1
InChIKeyQOSJGHYJMUCETG-RUOZZZGMSA-N
XLogP0.20
TPSA180.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
methyl 2-[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 58665031
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
ethyl (2S)-2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 155273766
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate
CID 11814005
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]phosphonamidic acid
CID 10528463
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate (CID 11812375) is methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate is COC(=O)[C@H](C)NP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate?
The InChIKey is QOSJGHYJMUCETG-RUOZZZGMSA-N. The full InChI is InChI=1S/C14H21N6O7PS/c1-7-5-20(14(23)16-12(7)21)11-4-9(17-19-15)10(27-11)6-26-28(24,29)18-8(2)13(22)25-3/h5,8-11H,4,6H2,1-3H3,(H,16,21,23)(H2,18,24,29)/t8-,9-,10+,11+,28?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate?
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate has a molecular weight of 448.40 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 11812375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).