2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione

C8H11N5O4 — CID 135530051

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione
SMILESNc1nc2c([nH]c(=O)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)
InChIKeyPTSDSAPWOJZBNX-UHFFFAOYSA-N
MW241.21 g/mol
LogP-2.04
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione

2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione (PubChem CID 135530051) has the molecular formula C8H11N5O4 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione
PubChem CID135530051
Molecular FormulaC8H11N5O4
Molecular Weight241.21 g/mol
Exact Mass241.08
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione
SMILESNc1nc2c([nH]c(=O)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)
InChIKeyPTSDSAPWOJZBNX-UHFFFAOYSA-N
XLogP-2.04
TPSA139.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione (CID 135530051) is 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione is Nc1nc2c([nH]c(=O)n2COCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione?
The InChIKey is PTSDSAPWOJZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione?
2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione has a molecular weight of 241.21 g/mol, XLogP of -2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135530051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).