2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one

C12H21N5O4 — CID 70457294

IUPAC2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one
SMILESCCn1c(N)nc2c(c1=O)N(C)CN2C(O)OCCCO
InChIInChI=1S/C12H21N5O4/c1-3-16-10(19)8-9(14-11(16)13)17(7-15(8)2)12(20)21-6-4-5-18/h12,18,20H,3-7H2,1-2H3,(H2,13,14)
InChIKeyQNNGXXPJRPEUDN-UHFFFAOYSA-N
MW299.33 g/mol
LogP-1.27
Rot. Bonds6

About 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one

2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one (PubChem CID 70457294) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one
PubChem CID70457294
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one
SMILESCCn1c(N)nc2c(c1=O)N(C)CN2C(O)OCCCO
InChIInChI=1S/C12H21N5O4/c1-3-16-10(19)8-9(14-11(16)13)17(7-15(8)2)12(20)21-6-4-5-18/h12,18,20H,3-7H2,1-2H3,(H2,13,14)
InChIKeyQNNGXXPJRPEUDN-UHFFFAOYSA-N
XLogP-1.27
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one?
The IUPAC name of 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one (CID 70457294) is 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one.
What is the SMILES notation for 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one?
The canonical SMILES for 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one is CCn1c(N)nc2c(c1=O)N(C)CN2C(O)OCCCO.
What is the InChIKey of 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one?
The InChIKey is QNNGXXPJRPEUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-3-16-10(19)8-9(14-11(16)13)17(7-15(8)2)12(20)21-6-4-5-18/h12,18,20H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one?
2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one has a molecular weight of 299.33 g/mol, XLogP of -1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one is sourced from PubChem (CID 70457294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).