9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one

C17H25N4O6PS — CID 138751382

IUPAC9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one
SMILESCC(C)(C)C(=O)CCn1cnc2c(ncn2C2CCC(COP(O)(O)=S)O2)c1=O
InChIInChI=1S/C17H25N4O6PS/c1-17(2,3)12(22)6-7-20-9-19-15-14(16(20)23)18-10-21(15)13-5-4-11(27-13)8-26-28(24,25)29/h9-11,13H,4-8H2,1-3H3,(H2,24,25,29)
InChIKeyCERWXLRAGXARNX-UHFFFAOYSA-N
MW444.45 g/mol
LogP1.50
Rot. Bonds7

About 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one

9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one (PubChem CID 138751382) has the molecular formula C17H25N4O6PS and a molecular weight of 444.45 g/mol. Its IUPAC name is 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one.

Molecular Properties

Compound Name9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one
PubChem CID138751382
Molecular FormulaC17H25N4O6PS
Molecular Weight444.45 g/mol
Exact Mass444.12
IUPAC Name9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one
SMILESCC(C)(C)C(=O)CCn1cnc2c(ncn2C2CCC(COP(O)(O)=S)O2)c1=O
InChIInChI=1S/C17H25N4O6PS/c1-17(2,3)12(22)6-7-20-9-19-15-14(16(20)23)18-10-21(15)13-5-4-11(27-13)8-26-28(24,25)29/h9-11,13H,4-8H2,1-3H3,(H2,24,25,29)
InChIKeyCERWXLRAGXARNX-UHFFFAOYSA-N
XLogP1.50
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one?
The IUPAC name of 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one (CID 138751382) is 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one.
What is the SMILES notation for 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one?
The canonical SMILES for 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one is CC(C)(C)C(=O)CCn1cnc2c(ncn2C2CCC(COP(O)(O)=S)O2)c1=O.
What is the InChIKey of 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one?
The InChIKey is CERWXLRAGXARNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N4O6PS/c1-17(2,3)12(22)6-7-20-9-19-15-14(16(20)23)18-10-21(15)13-5-4-11(27-13)8-26-28(24,25)29/h9-11,13H,4-8H2,1-3H3,(H2,24,25,29).
What are the key properties of 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one?
9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one has a molecular weight of 444.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one is sourced from PubChem (CID 138751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).