[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate

C21H33N3O6 — CID 10410050

IUPAC[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCCCC)O2)c(=O)n1
InChIInChI=1S/C21H33N3O6/c1-3-5-7-9-18(26)22-17-11-12-24(21(28)23-17)19-13-15(25)16(30-19)14-29-20(27)10-8-6-4-2/h11-12,15-16,19,25H,3-10,13-14H2,1-2H3,(H,22,23,26,28)/t15-,16+,19+/m0/s1
InChIKeyQYMZEZXLQFOZBA-FRQCXROJSA-N
MW423.51 g/mol
LogP2.53
Rot. Bonds12

About [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate

[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate (PubChem CID 10410050) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate
PubChem CID10410050
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCCCC)O2)c(=O)n1
InChIInChI=1S/C21H33N3O6/c1-3-5-7-9-18(26)22-17-11-12-24(21(28)23-17)19-13-15(25)16(30-19)14-29-20(27)10-8-6-4-2/h11-12,15-16,19,25H,3-10,13-14H2,1-2H3,(H,22,23,26,28)/t15-,16+,19+/m0/s1
InChIKeyQYMZEZXLQFOZBA-FRQCXROJSA-N
XLogP2.53
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate (CID 10410050) is [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate is CCCCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCCCC)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate?
The InChIKey is QYMZEZXLQFOZBA-FRQCXROJSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-3-5-7-9-18(26)22-17-11-12-24(21(28)23-17)19-13-15(25)16(30-19)14-29-20(27)10-8-6-4-2/h11-12,15-16,19,25H,3-10,13-14H2,1-2H3,(H,22,23,26,28)/t15-,16+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate?
[(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate has a molecular weight of 423.51 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-(hexanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 10410050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).