[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate

C34H41N2O10+ — CID 23567784

IUPAC[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]([N+]2([C@H]3C[C@H](O)[C@@H](CO)O3)C=C(C)C(=O)NC2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H40N2O10/c1-4-15-34(43-20-25-13-9-6-10-14-25)28(21-42-19-24-11-7-5-8-12-24)46-32(30(34)44-23(3)38)36(17-22(2)31(40)35-33(36)41)29-16-26(39)27(18-37)45-29/h4-14,17,26-30,32,37,39H,1,15-16,18-21H2,2-3H3/p+1/t26-,27+,28+,29+,30-,32+,34+,36?/m0/s1
InChIKeyQMGUYYBYNBJLJJ-XUSQEJRTSA-O
MW637.71 g/mol
LogP2.83
Rot. Bonds13

About [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate (PubChem CID 23567784) has the molecular formula C34H41N2O10+ and a molecular weight of 637.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate
PubChem CID23567784
Molecular FormulaC34H41N2O10+
Molecular Weight637.71 g/mol
Exact Mass637.28
IUPAC Name[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]([N+]2([C@H]3C[C@H](O)[C@@H](CO)O3)C=C(C)C(=O)NC2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H40N2O10/c1-4-15-34(43-20-25-13-9-6-10-14-25)28(21-42-19-24-11-7-5-8-12-24)46-32(30(34)44-23(3)38)36(17-22(2)31(40)35-33(36)41)29-16-26(39)27(18-37)45-29/h4-14,17,26-30,32,37,39H,1,15-16,18-21H2,2-3H3/p+1/t26-,27+,28+,29+,30-,32+,34+,36?/m0/s1
InChIKeyQMGUYYBYNBJLJJ-XUSQEJRTSA-O
XLogP2.83
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione
CID 54287953
1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 22865322
1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 91278000
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-yl] acetate
CID 10260214
[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 11202176
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 24795260
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate (CID 23567784) is [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate is C=CC[C@@]1(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]([N+]2([C@H]3C[C@H](O)[C@@H](CO)O3)C=C(C)C(=O)NC2=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is QMGUYYBYNBJLJJ-XUSQEJRTSA-O. The full InChI is InChI=1S/C34H40N2O10/c1-4-15-34(43-20-25-13-9-6-10-14-25)28(21-42-19-24-11-7-5-8-12-24)46-32(30(34)44-23(3)38)36(17-22(2)31(40)35-33(36)41)29-16-26(39)27(18-37)45-29/h4-14,17,26-30,32,37,39H,1,15-16,18-21H2,2-3H3/p+1/t26-,27+,28+,29+,30-,32+,34+,36?/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 637.71 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 23567784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).