hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium

C11H16N4O5P+ — CID 67654072

IUPAChydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
SMILESCn1c(=O)n(CCCCCO[P+](=O)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C11H15N4O5P/c1-14-9-8(12-7-13-9)10(16)15(11(14)17)5-3-2-4-6-20-21(18)19/h7H,2-6H2,1H3,(H-,12,13,16,18,19)/p+1
InChIKeyBCULNWUNPOTZHQ-UHFFFAOYSA-O
MW315.25 g/mol
LogP0.26
Rot. Bonds7

About hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium

hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium (PubChem CID 67654072) has the molecular formula C11H16N4O5P+ and a molecular weight of 315.25 g/mol. Its IUPAC name is hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
PubChem CID67654072
Molecular FormulaC11H16N4O5P+
Molecular Weight315.25 g/mol
Exact Mass315.09
IUPAC Namehydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
SMILESCn1c(=O)n(CCCCCO[P+](=O)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C11H15N4O5P/c1-14-9-8(12-7-13-9)10(16)15(11(14)17)5-3-2-4-6-20-21(18)19/h7H,2-6H2,1H3,(H-,12,13,16,18,19)/p+1
InChIKeyBCULNWUNPOTZHQ-UHFFFAOYSA-O
XLogP0.26
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
CID 15486843
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484

Frequently Asked Questions

What is the IUPAC name of hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium?
The IUPAC name of hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium (CID 67654072) is hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium is Cn1c(=O)n(CCCCCO[P+](=O)O)c(=O)c2[nH]cnc21.
What is the InChIKey of hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium?
The InChIKey is BCULNWUNPOTZHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N4O5P/c1-14-9-8(12-7-13-9)10(16)15(11(14)17)5-3-2-4-6-20-21(18)19/h7H,2-6H2,1H3,(H-,12,13,16,18,19)/p+1.
What are the key properties of hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium?
hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium has a molecular weight of 315.25 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium is sourced from PubChem (CID 67654072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).