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

C21H33N3O7 — CID 90678021

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C21H33N3O7/c1-3-5-7-9-16(25)29-13-14-19(31-17(26)10-8-6-4-2)18(27)20(30-14)24-12-11-15(22)23-21(24)28/h11-12,14,18-20,27H,3-10,13H2,1-2H3,(H2,22,23,28)/t14-,18+,19-,20-/m1/s1
InChIKeyDANVOSMYVYHLFJ-ZVEHZALQSA-N
MW439.51 g/mol
LogP1.70
Rot. Bonds12

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

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate (PubChem CID 90678021) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
PubChem CID90678021
Molecular FormulaC21H33N3O7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C21H33N3O7/c1-3-5-7-9-16(25)29-13-14-19(31-17(26)10-8-6-4-2)18(27)20(30-14)24-12-11-15(22)23-21(24)28/h11-12,14,18-20,27H,3-10,13H2,1-2H3,(H2,22,23,28)/t14-,18+,19-,20-/m1/s1
InChIKeyDANVOSMYVYHLFJ-ZVEHZALQSA-N
XLogP1.70
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
CID 46945684
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
CID 90678028
[4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pentanoate
CID 143836525
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
CID 22795069

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate (CID 90678021) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The InChIKey is DANVOSMYVYHLFJ-ZVEHZALQSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-3-5-7-9-16(25)29-13-14-19(31-17(26)10-8-6-4-2)18(27)20(30-14)24-12-11-15(22)23-21(24)28/h11-12,14,18-20,27H,3-10,13H2,1-2H3,(H2,22,23,28)/t14-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate has a molecular weight of 439.51 g/mol, XLogP of 1.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 90678021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).