Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate

C21H27N6O9P — CID 21030630

IUPACmethyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)OC)N=[N+]=[N-]
InChIInChI=1S/C21H27N6O9P/c1-12-10-27(21(30)23-19(12)28)18-9-16(24-26-22)17(35-18)11-34-37(31,25-13(2)20(29)33-4)36-15-7-5-14(32-3)6-8-15/h5-8,10,13,16-18H,9,11H2,1-4H3,(H,25,31)(H,23,28,30)
InChIKeyBTLBYQQAWSMQOX-UHFFFAOYSA-N
MW538.40 g/mol
LogP1.90
Rot. Bonds12

About Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate

Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 21030630) has the molecular formula C21H27N6O9P and a molecular weight of 538.40 g/mol. Its IUPAC name is methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound NameMethyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
PubChem CID21030630
Molecular FormulaC21H27N6O9P
Molecular Weight538.40 g/mol
Exact Mass538.16
IUPAC Namemethyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)OC)N=[N+]=[N-]
InChIInChI=1S/C21H27N6O9P/c1-12-10-27(21(30)23-19(12)28)18-9-16(24-26-22)17(35-18)11-34-37(31,25-13(2)20(29)33-4)36-15-7-5-14(32-3)6-8-15/h5-8,10,13,16-18H,9,11H2,1-4H3,(H,25,31)(H,23,28,30)
InChIKeyBTLBYQQAWSMQOX-UHFFFAOYSA-N
XLogP1.90
TPSA156.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity995

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

N-(5-((1E)-2-Bromoethenyl)-2'-deoxy-P-phenyl-5'-uridylyl)-L-alanine methyl ester
CID 6440764
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 462261
methyl 2-[[(4-methoxyphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 502217
methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 502220
methyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 502222
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 56595176
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122419440
isopropyl (2S)-2-[[[(3R,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxymethyl-phenoxy-phosphoryl]amino]propanoate
CID 122667172
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 475933
O(4MeOPh)-N(MeOCOEt)PO3NH AZT
CID 5479421
methyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 9957093
methyl 2-[[(3-iodophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 10008586

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (CID 21030630) is methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)OC)N=[N+]=[N-].
What is the InChIKey of Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The InChIKey is BTLBYQQAWSMQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O9P/c1-12-10-27(21(30)23-19(12)28)18-9-16(24-26-22)17(35-18)11-34-37(31,25-13(2)20(29)33-4)36-15-7-5-14(32-3)6-8-15/h5-8,10,13,16-18H,9,11H2,1-4H3,(H,25,31)(H,23,28,30).
What are the key properties of Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 538.40 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 21030630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).