[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin

C18H28N2O6Sn — CID 87797170

IUPAC[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin
SMILESCCCCO[C@@H]1[C@@H](C(O)=[Sn])O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@]1(O)CCCC
InChIInChI=1S/C18H28N2O6.Sn/c1-4-6-8-18(24)14(25-9-7-5-2)13(11-21)26-16(18)20-10-12(3)15(22)19-17(20)23;/h10,13-14,16,21,24H,4-9H2,1-3H3,(H,19,22,23);/t13-,14-,16-,18-;/m1./s1
InChIKeyDUHSWOMQYSTNBI-YXCQCANPSA-N
MW487.14 g/mol
LogP0.52
Rot. Bonds9

About [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin

[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin (PubChem CID 87797170) has the molecular formula C18H28N2O6Sn and a molecular weight of 487.14 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin.

Molecular Properties

Compound Name[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin
PubChem CID87797170
Molecular FormulaC18H28N2O6Sn
Molecular Weight487.14 g/mol
Exact Mass488.10
IUPAC Name[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin
SMILESCCCCO[C@@H]1[C@@H](C(O)=[Sn])O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@]1(O)CCCC
InChIInChI=1S/C18H28N2O6.Sn/c1-4-6-8-18(24)14(25-9-7-5-2)13(11-21)26-16(18)20-10-12(3)15(22)19-17(20)23;/h10,13-14,16,21,24H,4-9H2,1-3H3,(H,19,22,23);/t13-,14-,16-,18-;/m1./s1
InChIKeyDUHSWOMQYSTNBI-YXCQCANPSA-N
XLogP0.52
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.14
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane
CID 154504735
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
[(2R,3R,4R,5R)-3,4-dibutoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-λ2-stannane
CID 173163408
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl methanesulfonate
CID 11251389
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20752089
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin?
The IUPAC name of [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin (CID 87797170) is [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin.
What is the SMILES notation for [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin?
The canonical SMILES for [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin is CCCCO[C@@H]1[C@@H](C(O)=[Sn])O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@]1(O)CCCC.
What is the InChIKey of [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin?
The InChIKey is DUHSWOMQYSTNBI-YXCQCANPSA-N. The full InChI is InChI=1S/C18H28N2O6.Sn/c1-4-6-8-18(24)14(25-9-7-5-2)13(11-21)26-16(18)20-10-12(3)15(22)19-17(20)23;/h10,13-14,16,21,24H,4-9H2,1-3H3,(H,19,22,23);/t13-,14-,16-,18-;/m1./s1.
What are the key properties of [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin?
[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin has a molecular weight of 487.14 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]tin is sourced from PubChem (CID 87797170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).