N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide

C13H17ClN5O6P — CID 57021065

IUPACN-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide
SMILESCCOC(OCC)(OCCOn1cnc2c(Cl)nc(NC=O)nc21)P=O
InChIInChI=1S/C13H17ClN5O6P/c1-3-22-13(26-21,23-4-2)24-5-6-25-19-7-15-9-10(14)17-12(16-8-20)18-11(9)19/h7-8H,3-6H2,1-2H3,(H,16,17,18,20)
InChIKeyBXBNQPXMLCKVHP-UHFFFAOYSA-N
MW405.74 g/mol
LogP1.47
Rot. Bonds12

About N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide

N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide (PubChem CID 57021065) has the molecular formula C13H17ClN5O6P and a molecular weight of 405.74 g/mol. Its IUPAC name is N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide.

Molecular Properties

Compound NameN-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide
PubChem CID57021065
Molecular FormulaC13H17ClN5O6P
Molecular Weight405.74 g/mol
Exact Mass405.06
IUPAC NameN-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide
SMILESCCOC(OCC)(OCCOn1cnc2c(Cl)nc(NC=O)nc21)P=O
InChIInChI=1S/C13H17ClN5O6P/c1-3-22-13(26-21,23-4-2)24-5-6-25-19-7-15-9-10(14)17-12(16-8-20)18-11(9)19/h7-8H,3-6H2,1-2H3,(H,16,17,18,20)
InChIKeyBXBNQPXMLCKVHP-UHFFFAOYSA-N
XLogP1.47
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.74
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide?
The IUPAC name of N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide (CID 57021065) is N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide.
What is the SMILES notation for N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide?
The canonical SMILES for N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide is CCOC(OCC)(OCCOn1cnc2c(Cl)nc(NC=O)nc21)P=O.
What is the InChIKey of N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide?
The InChIKey is BXBNQPXMLCKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN5O6P/c1-3-22-13(26-21,23-4-2)24-5-6-25-19-7-15-9-10(14)17-12(16-8-20)18-11(9)19/h7-8H,3-6H2,1-2H3,(H,16,17,18,20).
What are the key properties of N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide?
N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide has a molecular weight of 405.74 g/mol, XLogP of 1.47, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-9-[2-[diethoxy(phosphoroso)methoxy]ethoxy]purin-2-yl]formamide is sourced from PubChem (CID 57021065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).