[(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

C17H28N7O7P — CID 10528463

IUPAC[(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
SMILESCNC(=O)[C@H](CC(C)C)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H28N7O7P/c1-9(2)5-12(16(26)19-4)22-32(28,29)30-8-13-11(21-23-18)6-14(31-13)24-7-10(3)15(25)20-17(24)27/h7,9,11-14H,5-6,8H2,1-4H3,(H,19,26)(H,20,25,27)(H2,22,28,29)/t11-,12-,13+,14+/m0/s1
InChIKeyKEOWGUNLAVKULJ-IGQOVBAYSA-N
MW473.43 g/mol
LogP0.68
Rot. Bonds10

About [(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

[(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 (PubChem CID 10528463) has the molecular formula C17H28N7O7P and a molecular weight of 473.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10528463
Molecular FormulaC17H28N7O7P
Molecular Weight473.43 g/mol
Exact Mass473.18
IUPAC Name[(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
SMILESCNC(=O)[C@H](CC(C)C)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H28N7O7P/c1-9(2)5-12(16(26)19-4)22-32(28,29)30-8-13-11(21-23-18)6-14(31-13)24-7-10(3)15(25)20-17(24)27/h7,9,11-14H,5-6,8H2,1-4H3,(H,19,26)(H,20,25,27)(H2,22,28,29)/t11-,12-,13+,14+/m0/s1
InChIKeyKEOWGUNLAVKULJ-IGQOVBAYSA-N
XLogP0.68
TPSA200.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [(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 with MolForge

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Related Compounds

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
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[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
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
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
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)[C@H](CC(C)C)NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(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?
The InChIKey is KEOWGUNLAVKULJ-IGQOVBAYSA-N. The full InChI is InChI=1S/C17H28N7O7P/c1-9(2)5-12(16(26)19-4)22-32(28,29)30-8-13-11(21-23-18)6-14(31-13)24-7-10(3)15(25)20-17(24)27/h7,9,11-14H,5-6,8H2,1-4H3,(H,19,26)(H,20,25,27)(H2,22,28,29)/t11-,12-,13+,14+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.43 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10528463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).