[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate

C25H44N4O6 — CID 22795121

IUPAC[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2cc(N)c(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C25H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)35-22-19(17-30)34-24(21(22)32)29-16-18(26)23(27)28-25(29)33/h16,19,21-22,24,30,32H,2-15,17,26H2,1H3,(H2,27,28,33)/t19-,21+,22-,24-/m1/s1
InChIKeyKVMONXUUOAJPRC-NQRVTCLYSA-N
MW496.65 g/mol
LogP3.05
Rot. Bonds17

About [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate

[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate (PubChem CID 22795121) has the molecular formula C25H44N4O6 and a molecular weight of 496.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
PubChem CID22795121
Molecular FormulaC25H44N4O6
Molecular Weight496.65 g/mol
Exact Mass496.33
IUPAC Name[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2cc(N)c(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C25H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)35-22-19(17-30)34-24(21(22)32)29-16-18(26)23(27)28-25(29)33/h16,19,21-22,24,30,32H,2-15,17,26H2,1H3,(H2,27,28,33)/t19-,21+,22-,24-/m1/s1
InChIKeyKVMONXUUOAJPRC-NQRVTCLYSA-N
XLogP3.05
TPSA162.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 22795102
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
CID 69347447
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
CID 68805095
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
[(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
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate (CID 22795121) is [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2cc(N)c(N)nc2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate?
The InChIKey is KVMONXUUOAJPRC-NQRVTCLYSA-N. The full InChI is InChI=1S/C25H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)35-22-19(17-30)34-24(21(22)32)29-16-18(26)23(27)28-25(29)33/h16,19,21-22,24,30,32H,2-15,17,26H2,1H3,(H2,27,28,33)/t19-,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate?
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate has a molecular weight of 496.65 g/mol, XLogP of 3.05, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate is sourced from PubChem (CID 22795121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).