1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H24N7O4P — CID 25268309

IUPAC1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(Nc3ccccc3)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N7O4P/c1-15-13-29(22(31)24-21(15)30)20-12-18(25-28-23)19(33-20)14-32-34(26-16-8-4-2-5-9-16)27-17-10-6-3-7-11-17/h2-11,13,18-20,26-27H,12,14H2,1H3,(H,24,30,31)/t18-,19+,20+/m0/s1
InChIKeyMBJFHEFZFNPEIR-XUVXKRRUSA-N
MW481.45 g/mol
LogP4.28
Rot. Bonds9

About 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 25268309) has the molecular formula C22H24N7O4P and a molecular weight of 481.45 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID25268309
Molecular FormulaC22H24N7O4P
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(Nc3ccccc3)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N7O4P/c1-15-13-29(22(31)24-21(15)30)20-12-18(25-28-23)19(33-20)14-32-34(26-16-8-4-2-5-9-16)27-17-10-6-3-7-11-17/h2-11,13,18-20,26-27H,12,14H2,1H3,(H,24,30,31)/t18-,19+,20+/m0/s1
InChIKeyMBJFHEFZFNPEIR-XUVXKRRUSA-N
XLogP4.28
TPSA146.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
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'}

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Related Compounds

[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenylmethoxyphosphanium
CID 11742911
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[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-oxido-oxophosphanium
CID 10917035
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
[[(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,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
N-[[(2R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 21145602
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 25268309) is 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(Nc3ccccc3)Nc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MBJFHEFZFNPEIR-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H24N7O4P/c1-15-13-29(22(31)24-21(15)30)20-12-18(25-28-23)19(33-20)14-32-34(26-16-8-4-2-5-9-16)27-17-10-6-3-7-11-17/h2-11,13,18-20,26-27H,12,14H2,1H3,(H,24,30,31)/t18-,19+,20+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 481.45 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25268309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).