2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde

C14H22N5O4P — CID 156726764

IUPAC2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde
SMILESCC(Cn1cnc2c1NCN=C2N)OCP1OCC(CC=O)CO1
InChIInChI=1S/C14H22N5O4P/c1-10(21-9-24-22-5-11(2-3-20)6-23-24)4-19-8-18-12-13(15)16-7-17-14(12)19/h3,8,10-11,17H,2,4-7,9H2,1H3,(H2,15,16)
InChIKeyLIBYQTPIASWTSI-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.90
Rot. Bonds7

About 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde

2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde (PubChem CID 156726764) has the molecular formula C14H22N5O4P and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde
PubChem CID156726764
Molecular FormulaC14H22N5O4P
Molecular Weight355.34 g/mol
Exact Mass355.14
IUPAC Name2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde
SMILESCC(Cn1cnc2c1NCN=C2N)OCP1OCC(CC=O)CO1
InChIInChI=1S/C14H22N5O4P/c1-10(21-9-24-22-5-11(2-3-20)6-23-24)4-19-8-18-12-13(15)16-7-17-14(12)19/h3,8,10-11,17H,2,4-7,9H2,1H3,(H2,15,16)
InChIKeyLIBYQTPIASWTSI-UHFFFAOYSA-N
XLogP0.90
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethylphosphonic acid
CID 137093511
1-(6-Amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 137099740
Ethyl 3-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]-2-methylpropanoate
CID 156726757
2-[2-[1-(6-Amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde;2-methoxypropane
CID 156726763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde (CID 156726764) is 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde is CC(Cn1cnc2c1NCN=C2N)OCP1OCC(CC=O)CO1.
What is the InChIKey of 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde?
The InChIKey is LIBYQTPIASWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O4P/c1-10(21-9-24-22-5-11(2-3-20)6-23-24)4-19-8-18-12-13(15)16-7-17-14(12)19/h3,8,10-11,17H,2,4-7,9H2,1H3,(H2,15,16).
What are the key properties of 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde?
2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde has a molecular weight of 355.34 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethyl]-1,3,2-dioxaphosphinan-5-yl]acetaldehyde is sourced from PubChem (CID 156726764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).