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

C24H35N4O9P — CID 24991635

IUPAC2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H35N4O9P/c1-4-16(5-2)21(30)34-14-12-26-38(33,37-17-9-7-6-8-10-17)35-15-18-20(29)24(3,32)22(36-18)28-13-11-19(25)27-23(28)31/h6-11,13,16,18,20,22,29,32H,4-5,12,14-15H2,1-3H3,(H,26,33)(H2,25,27,31)/t18-,20-,22-,24-,38?/m1/s1
InChIKeyHPQXBYDTLXUWPB-YUHCWIPTSA-N
MW554.54 g/mol
LogP1.61
Rot. Bonds13

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-ethylbutanoate

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-ethylbutanoate (PubChem CID 24991635) has the molecular formula C24H35N4O9P and a molecular weight of 554.54 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-ethylbutanoate.

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-ethylbutanoate
PubChem CID24991635
Molecular FormulaC24H35N4O9P
Molecular Weight554.54 g/mol
Exact Mass554.21
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-ethylbutanoate
SMILESCCC(CC)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H35N4O9P/c1-4-16(5-2)21(30)34-14-12-26-38(33,37-17-9-7-6-8-10-17)35-15-18-20(29)24(3,32)22(36-18)28-13-11-19(25)27-23(28)31/h6-11,13,16,18,20,22,29,32H,4-5,12,14-15H2,1-3H3,(H,26,33)(H2,25,27,31)/t18-,20-,22-,24-,38?/m1/s1
InChIKeyHPQXBYDTLXUWPB-YUHCWIPTSA-N
XLogP1.61
TPSA184.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 51.61
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-ethylbutanoate?
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-ethylbutanoate (CID 24991635) 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-ethylbutanoate.
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-ethylbutanoate?
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-ethylbutanoate is CCC(CC)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-ethylbutanoate?
The InChIKey is HPQXBYDTLXUWPB-YUHCWIPTSA-N. The full InChI is InChI=1S/C24H35N4O9P/c1-4-16(5-2)21(30)34-14-12-26-38(33,37-17-9-7-6-8-10-17)35-15-18-20(29)24(3,32)22(36-18)28-13-11-19(25)27-23(28)31/h6-11,13,16,18,20,22,29,32H,4-5,12,14-15H2,1-3H3,(H,26,33)(H2,25,27,31)/t18-,20-,22-,24-,38?/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-ethylbutanoate?
2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-ethylbutanoate has a molecular weight of 554.54 g/mol, XLogP of 1.61, 13 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-ethylbutanoate is sourced from PubChem (CID 24991635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).