[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium

C14H19N3O8P+ — CID 174332884

IUPAC[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium
SMILESO=c1ccn([C@@H]2O[C@@]3(CN4CCOCC4)CO[C@H]2[C@H]3O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C14H18N3O8P/c18-9-1-2-17(13(19)15-9)12-10-11(25-26(20)21)14(24-12,8-23-10)7-16-3-5-22-6-4-16/h1-2,10-12H,3-8H2,(H-,15,18,19,20,21)/p+1/t10-,11+,12+,14-/m0/s1
InChIKeyAWDFIGMVCUSHGB-SFTQSGBHSA-O
MW388.29 g/mol
LogP-1.43
Rot. Bonds5

About [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium

[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174332884) has the molecular formula C14H19N3O8P+ and a molecular weight of 388.29 g/mol. Its IUPAC name is [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium
PubChem CID174332884
Molecular FormulaC14H19N3O8P+
Molecular Weight388.29 g/mol
Exact Mass388.09
IUPAC Name[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium
SMILESO=c1ccn([C@@H]2O[C@@]3(CN4CCOCC4)CO[C@H]2[C@H]3O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C14H18N3O8P/c18-9-1-2-17(13(19)15-9)12-10-11(25-26(20)21)14(24-12,8-23-10)7-16-3-5-22-6-4-16/h1-2,10-12H,3-8H2,(H-,15,18,19,20,21)/p+1/t10-,11+,12+,14-/m0/s1
InChIKeyAWDFIGMVCUSHGB-SFTQSGBHSA-O
XLogP-1.43
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 67875653
3-[[(1R,3R,4S,7R)-1-(1-deuterioethyl)-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58338767
[[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 163627837
1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 101203363
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-ethyloxane-4-carboxylate
CID 167251869

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium (CID 174332884) is [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium is O=c1ccn([C@@H]2O[C@@]3(CN4CCOCC4)CO[C@H]2[C@H]3O[P+](=O)O)c(=O)[nH]1.
What is the InChIKey of [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is AWDFIGMVCUSHGB-SFTQSGBHSA-O. The full InChI is InChI=1S/C14H18N3O8P/c18-9-1-2-17(13(19)15-9)12-10-11(25-26(20)21)14(24-12,8-23-10)7-16-3-5-22-6-4-16/h1-2,10-12H,3-8H2,(H-,15,18,19,20,21)/p+1/t10-,11+,12+,14-/m0/s1.
What are the key properties of [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium?
[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 388.29 g/mol, XLogP of -1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174332884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).