[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid

C13H24N2O8P2 — CID 153405660

IUPAC[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
SMILESCc1cn(C(C)OC(COP(O)CP(C)O)C(O)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H24N2O8P2/c1-8-4-15(13(19)14-12(8)18)9(2)23-11(10(17)5-16)6-22-25(21)7-24(3)20/h4,9-11,16-17,20-21H,5-7H2,1-3H3,(H,14,18,19)
InChIKeyVMAXSHKQUYMYFR-UHFFFAOYSA-N
MW398.29 g/mol
LogP-0.60
Rot. Bonds10

About [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid

[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid (PubChem CID 153405660) has the molecular formula C13H24N2O8P2 and a molecular weight of 398.29 g/mol. Its IUPAC name is [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid.

Molecular Properties

Compound Name[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
PubChem CID153405660
Molecular FormulaC13H24N2O8P2
Molecular Weight398.29 g/mol
Exact Mass398.10
IUPAC Name[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
SMILESCc1cn(C(C)OC(COP(O)CP(C)O)C(O)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H24N2O8P2/c1-8-4-15(13(19)14-12(8)18)9(2)23-11(10(17)5-16)6-22-25(21)7-24(3)20/h4,9-11,16-17,20-21H,5-7H2,1-3H3,(H,14,18,19)
InChIKeyVMAXSHKQUYMYFR-UHFFFAOYSA-N
XLogP-0.60
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
CID 142099538
CID 6331237
CID 6331237
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 143864888
1-[(1R)-2-hydroxy-1-(1-hydroxypropan-2-yloxy)-3-(oxan-2-yloxy)propyl]-5-methylpyrimidine-2,4-dione
CID 71038944
[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
CID 176853308
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
1-(3-fluoropropyl)-5-methylpyrimidine-2,4-dione;methoxymethylphosphonous acid
CID 142308782

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid?
The IUPAC name of [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid (CID 153405660) is [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid.
What is the SMILES notation for [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid?
The canonical SMILES for [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid is Cc1cn(C(C)OC(COP(O)CP(C)O)C(O)CO)c(=O)[nH]c1=O.
What is the InChIKey of [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid?
The InChIKey is VMAXSHKQUYMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O8P2/c1-8-4-15(13(19)14-12(8)18)9(2)23-11(10(17)5-16)6-22-25(21)7-24(3)20/h4,9-11,16-17,20-21H,5-7H2,1-3H3,(H,14,18,19).
What are the key properties of [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid?
[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid has a molecular weight of 398.29 g/mol, XLogP of -0.60, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid is sourced from PubChem (CID 153405660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).