[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

C25H33FN4O8 — CID 126706215

IUPAC[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2OC(=O)C(C)(N)Cc2ccc(O)cc2)cc1F
InChIInChI=1S/C25H33FN4O8/c1-4-5-6-11-36-24(35)29-20-17(26)13-30(23(34)28-20)21-19(18(32)14(2)37-21)38-22(33)25(3,27)12-15-7-9-16(31)10-8-15/h7-10,13-14,18-19,21,31-32H,4-6,11-12,27H2,1-3H3,(H,28,29,34,35)/t14-,18-,19-,21-,25?/m1/s1
InChIKeyVJQNRMUKQWGVPN-JUBDIAALSA-N
MW536.56 g/mol
LogP1.98
Rot. Bonds10

About [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 126706215) has the molecular formula C25H33FN4O8 and a molecular weight of 536.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate
PubChem CID126706215
Molecular FormulaC25H33FN4O8
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2OC(=O)C(C)(N)Cc2ccc(O)cc2)cc1F
InChIInChI=1S/C25H33FN4O8/c1-4-5-6-11-36-24(35)29-20-17(26)13-30(23(34)28-20)21-19(18(32)14(2)37-21)38-22(33)25(3,27)12-15-7-9-16(31)10-8-15/h7-10,13-14,18-19,21,31-32H,4-6,11-12,27H2,1-3H3,(H,28,29,34,35)/t14-,18-,19-,21-,25?/m1/s1
InChIKeyVJQNRMUKQWGVPN-JUBDIAALSA-N
XLogP1.98
TPSA175.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate with MolForge

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Related Compounds

[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201
pentyl N-[1-[(2R,3R,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 58121019
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
pentyl N-[5-fluoro-1-[(4S,6S)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102552716
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
pentyl N-[5-fluoro-1-(6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-oxopyrimidin-4-yl]carbamate
CID 75213124
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate (CID 126706215) is [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2OC(=O)C(C)(N)Cc2ccc(O)cc2)cc1F.
What is the InChIKey of [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is VJQNRMUKQWGVPN-JUBDIAALSA-N. The full InChI is InChI=1S/C25H33FN4O8/c1-4-5-6-11-36-24(35)29-20-17(26)13-30(23(34)28-20)21-19(18(32)14(2)37-21)38-22(33)25(3,27)12-15-7-9-16(31)10-8-15/h7-10,13-14,18-19,21,31-32H,4-6,11-12,27H2,1-3H3,(H,28,29,34,35)/t14-,18-,19-,21-,25?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate?
[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 536.56 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4-hydroxy-5-methyloxolan-3-yl] 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 126706215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).