6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine

C9H11ClN5O4P — CID 19868867

IUPAC6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(COC3COP(O)OC3)c2n1
InChIInChI=1S/C9H11ClN5O4P/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-17-5-1-18-20(16)19-2-5/h3,5,16H,1-2,4H2,(H2,11,13,14)
InChIKeyUWVFKVURACMNKL-UHFFFAOYSA-N
MW319.65 g/mol
LogP0.67
Rot. Bonds3

About 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine

6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine (PubChem CID 19868867) has the molecular formula C9H11ClN5O4P and a molecular weight of 319.65 g/mol. Its IUPAC name is 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
PubChem CID19868867
Molecular FormulaC9H11ClN5O4P
Molecular Weight319.65 g/mol
Exact Mass319.02
IUPAC Name6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(COC3COP(O)OC3)c2n1
InChIInChI=1S/C9H11ClN5O4P/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-17-5-1-18-20(16)19-2-5/h3,5,16H,1-2,4H2,(H2,11,13,14)
InChIKeyUWVFKVURACMNKL-UHFFFAOYSA-N
XLogP0.67
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.65
LogP ≤ 50.67
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 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine (CID 19868867) is 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine is Nc1nc(Cl)c2ncn(COC3COP(O)OC3)c2n1.
What is the InChIKey of 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine?
The InChIKey is UWVFKVURACMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN5O4P/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-17-5-1-18-20(16)19-2-5/h3,5,16H,1-2,4H2,(H2,11,13,14).
What are the key properties of 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine?
6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine has a molecular weight of 319.65 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine is sourced from PubChem (CID 19868867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).