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

C18H30N2O6Sn — CID 154504735

IUPAC[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane
SMILESCCCCO[C@@H]1[C@@H](C(O)=[SnH2])O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@]1(O)CCCC
InChIInChI=1S/C18H28N2O6.Sn.2H/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
InChIKeyCIFPETBVQGZWJF-QJYLILIASA-N
MW489.16 g/mol
LogP-0.02
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]stannane

[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane (PubChem CID 154504735) has the molecular formula C18H30N2O6Sn and a molecular weight of 489.16 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]stannane.

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]stannane
PubChem CID154504735
Molecular FormulaC18H30N2O6Sn
Molecular Weight489.16 g/mol
Exact Mass490.11
IUPAC Name[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane
SMILESCCCCO[C@@H]1[C@@H](C(O)=[SnH2])O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@]1(O)CCCC
InChIInChI=1S/C18H28N2O6.Sn.2H/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
InChIKeyCIFPETBVQGZWJF-QJYLILIASA-N
XLogP-0.02
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.16
LogP ≤ 5-0.02
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]tin
CID 87797170
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
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20752089
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,5R)-5-[[butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67779995
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555
1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118258687

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]stannane?
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]stannane (CID 154504735) is [[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane.
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]stannane?
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]stannane is CCCCO[C@@H]1[C@@H](C(O)=[SnH2])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]stannane?
The InChIKey is CIFPETBVQGZWJF-QJYLILIASA-N. The full InChI is InChI=1S/C18H28N2O6.Sn.2H/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]stannane?
[[(2S,3R,4R,5R)-3-butoxy-4-butyl-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethylidene]stannane has a molecular weight of 489.16 g/mol, XLogP of -0.02, 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]stannane is sourced from PubChem (CID 154504735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).