2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one

C20H25N5O6 — CID 143010667

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one
SMILESCC(C(=O)c1ccccc1)n1c(N)nc2c(c1=O)NCN2C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C20H25N5O6/c1-10(14(27)11-6-4-3-5-7-11)25-17(29)13-16(23-19(25)21)24(9-22-13)18-20(2,30)15(28)12(8-26)31-18/h3-7,10,12,15,18,22,26,28,30H,8-9H2,1-2H3,(H2,21,23)
InChIKeyQHBKFJJXGGDXPA-UHFFFAOYSA-N
MW431.45 g/mol
LogP-0.71
Rot. Bonds5

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one (PubChem CID 143010667) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one
PubChem CID143010667
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one
SMILESCC(C(=O)c1ccccc1)n1c(N)nc2c(c1=O)NCN2C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C20H25N5O6/c1-10(14(27)11-6-4-3-5-7-11)25-17(29)13-16(23-19(25)21)24(9-22-13)18-20(2,30)15(28)12(8-26)31-18/h3-7,10,12,15,18,22,26,28,30H,8-9H2,1-2H3,(H2,21,23)
InChIKeyQHBKFJJXGGDXPA-UHFFFAOYSA-N
XLogP-0.71
TPSA163.17 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one (CID 143010667) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one is CC(C(=O)c1ccccc1)n1c(N)nc2c(c1=O)NCN2C1OC(CO)C(O)C1(C)O.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one?
The InChIKey is QHBKFJJXGGDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-10(14(27)11-6-4-3-5-7-11)25-17(29)13-16(23-19(25)21)24(9-22-13)18-20(2,30)15(28)12(8-26)31-18/h3-7,10,12,15,18,22,26,28,30H,8-9H2,1-2H3,(H2,21,23).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one has a molecular weight of 431.45 g/mol, XLogP of -0.71, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-(1-oxo-1-phenylpropan-2-yl)-7,8-dihydropurin-6-one is sourced from PubChem (CID 143010667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).