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

C26H39N4O9P — CID 24857494

IUPAC2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H39N4O9P/c1-4-9-18(10-5-2)23(32)36-16-14-28-40(35,39-19-11-7-6-8-12-19)37-17-20-22(31)26(3,34)24(38-20)30-15-13-21(27)29-25(30)33/h6-8,11-13,15,18,20,22,24,31,34H,4-5,9-10,14,16-17H2,1-3H3,(H,28,35)(H2,27,29,33)/t20-,22-,24-,26-,40?/m1/s1
InChIKeyOYFIQEIWNNPSMC-BQJLNHOESA-N
MW582.59 g/mol
LogP2.39
Rot. Bonds15

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-propylpentanoate

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-propylpentanoate (PubChem CID 24857494) has the molecular formula C26H39N4O9P and a molecular weight of 582.59 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-propylpentanoate.

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-propylpentanoate
PubChem CID24857494
Molecular FormulaC26H39N4O9P
Molecular Weight582.59 g/mol
Exact Mass582.25
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-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H39N4O9P/c1-4-9-18(10-5-2)23(32)36-16-14-28-40(35,39-19-11-7-6-8-12-19)37-17-20-22(31)26(3,34)24(38-20)30-15-13-21(27)29-25(30)33/h6-8,11-13,15,18,20,22,24,31,34H,4-5,9-10,14,16-17H2,1-3H3,(H,28,35)(H2,27,29,33)/t20-,22-,24-,26-,40?/m1/s1
InChIKeyOYFIQEIWNNPSMC-BQJLNHOESA-N
XLogP2.39
TPSA184.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 52.39
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-propylpentanoate?
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-propylpentanoate (CID 24857494) 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-propylpentanoate.
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-propylpentanoate?
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-propylpentanoate is CCCC(CCC)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-propylpentanoate?
The InChIKey is OYFIQEIWNNPSMC-BQJLNHOESA-N. The full InChI is InChI=1S/C26H39N4O9P/c1-4-9-18(10-5-2)23(32)36-16-14-28-40(35,39-19-11-7-6-8-12-19)37-17-20-22(31)26(3,34)24(38-20)30-15-13-21(27)29-25(30)33/h6-8,11-13,15,18,20,22,24,31,34H,4-5,9-10,14,16-17H2,1-3H3,(H,28,35)(H2,27,29,33)/t20-,22-,24-,26-,40?/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-propylpentanoate?
2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-propylpentanoate has a molecular weight of 582.59 g/mol, XLogP of 2.39, 15 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-propylpentanoate is sourced from PubChem (CID 24857494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).