9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine

C14H20N5O5P — CID 88685510

IUPAC9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2C(CCOCOP=O)OC1CCCCO1
InChIInChI=1S/C14H20N5O5P/c15-13-12-14(17-7-16-13)19(8-18-12)10(4-6-21-9-23-25-20)24-11-3-1-2-5-22-11/h7-8,10-11H,1-6,9H2,(H2,15,16,17)
InChIKeyWDHKIFHKTZVXEL-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.04
Rot. Bonds9

About 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine

9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine (PubChem CID 88685510) has the molecular formula C14H20N5O5P and a molecular weight of 369.32 g/mol. Its IUPAC name is 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine.

Molecular Properties

Compound Name9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine
PubChem CID88685510
Molecular FormulaC14H20N5O5P
Molecular Weight369.32 g/mol
Exact Mass369.12
IUPAC Name9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2C(CCOCOP=O)OC1CCCCO1
InChIInChI=1S/C14H20N5O5P/c15-13-12-14(17-7-16-13)19(8-18-12)10(4-6-21-9-23-25-20)24-11-3-1-2-5-22-11/h7-8,10-11H,1-6,9H2,(H2,15,16,17)
InChIKeyWDHKIFHKTZVXEL-UHFFFAOYSA-N
XLogP2.04
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine
CID 14935378
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
CID 24866771
disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
8-(3-methylbutoxy)-9-[(2R)-oxan-2-yl]purin-6-amine
CID 69089530
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid
CID 170551005
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
9-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]purin-6-amine
CID 58657723
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544

Frequently Asked Questions

What is the IUPAC name of 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine?
The IUPAC name of 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine (CID 88685510) is 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine.
What is the SMILES notation for 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine?
The canonical SMILES for 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine is Nc1ncnc2c1ncn2C(CCOCOP=O)OC1CCCCO1.
What is the InChIKey of 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine?
The InChIKey is WDHKIFHKTZVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O5P/c15-13-12-14(17-7-16-13)19(8-18-12)10(4-6-21-9-23-25-20)24-11-3-1-2-5-22-11/h7-8,10-11H,1-6,9H2,(H2,15,16,17).
What are the key properties of 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine?
9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine has a molecular weight of 369.32 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine is sourced from PubChem (CID 88685510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).