[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate

C16H19N6O7P — CID 45268856

IUPAC[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate
SMILESCc1ncccc1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C16H19N6O7P/c1-9-7-22(16(24)19-15(9)23)14-6-11(20-21-17)13(28-14)8-27-30(25,26)29-12-4-3-5-18-10(12)2/h3-5,7,11,13-14H,6,8H2,1-2H3,(H,25,26)(H,19,23,24)/t11-,13+,14+/m0/s1
InChIKeyGFUBGRHDHWZART-IACUBPJLSA-N
MW438.34 g/mol
LogP1.71
Rot. Bonds7

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate (PubChem CID 45268856) has the molecular formula C16H19N6O7P and a molecular weight of 438.34 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate
PubChem CID45268856
Molecular FormulaC16H19N6O7P
Molecular Weight438.34 g/mol
Exact Mass438.11
IUPAC Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate
SMILESCc1ncccc1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C16H19N6O7P/c1-9-7-22(16(24)19-15(9)23)14-6-11(20-21-17)13(28-14)8-27-30(25,26)29-12-4-3-5-18-10(12)2/h3-5,7,11,13-14H,6,8H2,1-2H3,(H,25,26)(H,19,23,24)/t11-,13+,14+/m0/s1
InChIKeyGFUBGRHDHWZART-IACUBPJLSA-N
XLogP1.71
TPSA181.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phenoxy)phosphoryl] hydrogen phosphate
CID 102003092
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
CID 11455863
CID 11455863
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-N-diazophosphonamidic acid
CID 3013605
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
CID 70683080
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745

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]methyl (2-methyl-3-pyridinyl) hydrogen phosphate?
The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate (CID 45268856) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate.
What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate?
The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate is Cc1ncccc1OP(=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]methyl (2-methyl-3-pyridinyl) hydrogen phosphate?
The InChIKey is GFUBGRHDHWZART-IACUBPJLSA-N. The full InChI is InChI=1S/C16H19N6O7P/c1-9-7-22(16(24)19-15(9)23)14-6-11(20-21-17)13(28-14)8-27-30(25,26)29-12-4-3-5-18-10(12)2/h3-5,7,11,13-14H,6,8H2,1-2H3,(H,25,26)(H,19,23,24)/t11-,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]methyl (2-methyl-3-pyridinyl) hydrogen phosphate?
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate has a molecular weight of 438.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]methyl (2-methyl-3-pyridinyl) hydrogen phosphate is sourced from PubChem (CID 45268856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).