[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine

C17H30ClN6O6P — CID 70683080

IUPAC[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)CCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15ClN5O6P.C6H15N/c1-6-3-17(11(19)14-10(6)18)9-2-7(15-16-13)8(23-9)4-22-24(20,21)5-12;1-4-7(5-2)6-3/h3,7-9H,2,4-5H2,1H3,(H,20,21)(H,14,18,19);4-6H2,1-3H3/t7-,8+,9+;/m0./s1
InChIKeyRIKRYIVBPLUVCF-FZRXOQNUSA-N
MW480.89 g/mol
LogP2.56
Rot. Bonds9

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine (PubChem CID 70683080) has the molecular formula C17H30ClN6O6P and a molecular weight of 480.89 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
PubChem CID70683080
Molecular FormulaC17H30ClN6O6P
Molecular Weight480.89 g/mol
Exact Mass480.17
IUPAC Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)CCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15ClN5O6P.C6H15N/c1-6-3-17(11(19)14-10(6)18)9-2-7(15-16-13)8(23-9)4-22-24(20,21)5-12;1-4-7(5-2)6-3/h3,7-9H,2,4-5H2,1H3,(H,20,21)(H,14,18,19);4-6H2,1-3H3/t7-,8+,9+;/m0./s1
InChIKeyRIKRYIVBPLUVCF-FZRXOQNUSA-N
XLogP2.56
TPSA162.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[(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
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
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
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
CID 59077427
CID 59077427
[[(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
[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 89318512

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-(chloromethyl)phosphinic acid;N,N-diethylethanamine?
The IUPAC name of [(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) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine.
What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine?
The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine is CCN(CC)CC.Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)CCl)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine?
The InChIKey is RIKRYIVBPLUVCF-FZRXOQNUSA-N. The full InChI is InChI=1S/C11H15ClN5O6P.C6H15N/c1-6-3-17(11(19)14-10(6)18)9-2-7(15-16-13)8(23-9)4-22-24(20,21)5-12;1-4-7(5-2)6-3/h3,7-9H,2,4-5H2,1H3,(H,20,21)(H,14,18,19);4-6H2,1-3H3/t7-,8+,9+;/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-(chloromethyl)phosphinic acid;N,N-diethylethanamine?
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine has a molecular weight of 480.89 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 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-(chloromethyl)phosphinic acid;N,N-diethylethanamine is sourced from PubChem (CID 70683080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).