2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one

C19H20N5O5P — CID 135599085

IUPAC2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESCc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(=O)[nH]c(N)nc43)C1)OC2
InChIInChI=1S/C19H20N5O5P/c1-11-3-2-4-13-9-28-30(26,29-16(11)13)27-8-12-5-6-14(7-12)24-10-21-15-17(24)22-19(20)23-18(15)25/h2-6,10,12,14H,7-9H2,1H3,(H3,20,22,23,25)
InChIKeyLHGAUFVMLCRJDH-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.86
Rot. Bonds4

About 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one

2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one (PubChem CID 135599085) has the molecular formula C19H20N5O5P and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
PubChem CID135599085
Molecular FormulaC19H20N5O5P
Molecular Weight429.37 g/mol
Exact Mass429.12
IUPAC Name2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESCc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(=O)[nH]c(N)nc43)C1)OC2
InChIInChI=1S/C19H20N5O5P/c1-11-3-2-4-13-9-28-30(26,29-16(11)13)27-8-12-5-6-14(7-12)24-10-21-15-17(24)22-19(20)23-18(15)25/h2-6,10,12,14H,7-9H2,1H3,(H3,20,22,23,25)
InChIKeyLHGAUFVMLCRJDH-UHFFFAOYSA-N
XLogP2.86
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one (CID 135599085) is 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one is Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(=O)[nH]c(N)nc43)C1)OC2.
What is the InChIKey of 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The InChIKey is LHGAUFVMLCRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N5O5P/c1-11-3-2-4-13-9-28-30(26,29-16(11)13)27-8-12-5-6-14(7-12)24-10-21-15-17(24)22-19(20)23-18(15)25/h2-6,10,12,14H,7-9H2,1H3,(H3,20,22,23,25).
What are the key properties of 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one has a molecular weight of 429.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135599085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).