2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate

C23H33N4O9P — CID 24990189

IUPAC2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H33N4O9P/c1-22(2,3)20(29)33-13-11-25-37(32,36-15-8-6-5-7-9-15)34-14-16-18(28)23(4,31)19(35-16)27-12-10-17(24)26-21(27)30/h5-10,12,16,18-19,28,31H,11,13-14H2,1-4H3,(H,25,32)(H2,24,26,30)/t16-,18-,19-,23-,37?/m1/s1
InChIKeyKFPXISHSWXHQJN-CFXDMPSFSA-N
MW540.51 g/mol
LogP1.22
Rot. Bonds10

About 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 24990189) has the molecular formula C23H33N4O9P and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate
PubChem CID24990189
Molecular FormulaC23H33N4O9P
Molecular Weight540.51 g/mol
Exact Mass540.20
IUPAC Name2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H33N4O9P/c1-22(2,3)20(29)33-13-11-25-37(32,36-15-8-6-5-7-9-15)34-14-16-18(28)23(4,31)19(35-16)27-12-10-17(24)26-21(27)30/h5-10,12,16,18-19,28,31H,11,13-14H2,1-4H3,(H,25,32)(H2,24,26,30)/t16-,18-,19-,23-,37?/m1/s1
InChIKeyKFPXISHSWXHQJN-CFXDMPSFSA-N
XLogP1.22
TPSA184.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate (CID 24990189) is 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate?
The InChIKey is KFPXISHSWXHQJN-CFXDMPSFSA-N. The full InChI is InChI=1S/C23H33N4O9P/c1-22(2,3)20(29)33-13-11-25-37(32,36-15-8-6-5-7-9-15)34-14-16-18(28)23(4,31)19(35-16)27-12-10-17(24)26-21(27)30/h5-10,12,16,18-19,28,31H,11,13-14H2,1-4H3,(H,25,32)(H2,24,26,30)/t16-,18-,19-,23-,37?/m1/s1.
What are the key properties of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate?
2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 540.51 g/mol, XLogP of 1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24990189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).