[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium

C20H19N5O3P+ — CID 163807137

IUPAC[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium
SMILESNc1ncc2ncn(CC3(OC[P+](=O)Oc4ccc5ccccc5c4)CC3)c2n1
InChIInChI=1S/C20H19N5O3P/c21-19-22-10-17-18(24-19)25(12-23-17)11-20(7-8-20)27-13-29(26)28-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9-10,12H,7-8,11,13H2,(H2,21,22,24)/q+1
InChIKeyNLSYQIKNCAMVIJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.89
Rot. Bonds7

About [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium

[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium (PubChem CID 163807137) has the molecular formula C20H19N5O3P+ and a molecular weight of 408.38 g/mol. Its IUPAC name is [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium.

Molecular Properties

Compound Name[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium
PubChem CID163807137
Molecular FormulaC20H19N5O3P+
Molecular Weight408.38 g/mol
Exact Mass408.12
IUPAC Name[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium
SMILESNc1ncc2ncn(CC3(OC[P+](=O)Oc4ccc5ccccc5c4)CC3)c2n1
InChIInChI=1S/C20H19N5O3P/c21-19-22-10-17-18(24-19)25(12-23-17)11-20(7-8-20)27-13-29(26)28-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9-10,12H,7-8,11,13H2,(H2,21,22,24)/q+1
InChIKeyNLSYQIKNCAMVIJ-UHFFFAOYSA-N
XLogP3.89
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium?
The IUPAC name of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium (CID 163807137) is [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium.
What is the SMILES notation for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium?
The canonical SMILES for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium is Nc1ncc2ncn(CC3(OC[P+](=O)Oc4ccc5ccccc5c4)CC3)c2n1.
What is the InChIKey of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium?
The InChIKey is NLSYQIKNCAMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3P/c21-19-22-10-17-18(24-19)25(12-23-17)11-20(7-8-20)27-13-29(26)28-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9-10,12H,7-8,11,13H2,(H2,21,22,24)/q+1.
What are the key properties of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium?
[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium has a molecular weight of 408.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-naphthalen-2-yloxy-oxophosphanium is sourced from PubChem (CID 163807137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).