2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride

C11H20Cl2N6O2 — CID 174302989

IUPAC2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2.2ClH/c12-10-15-8-7(9(18)16-10)14-11(13)17(8)5-6-3-1-2-4-19-6;;/h6,11,14H,1-5,13H2,(H3,12,15,16,18);2*1H
InChIKeyMVMAVMYTRMCTSJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP0.24
Rot. Bonds2

About 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride

2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride (PubChem CID 174302989) has the molecular formula C11H20Cl2N6O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride.

Molecular Properties

Compound Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride
PubChem CID174302989
Molecular FormulaC11H20Cl2N6O2
Molecular Weight339.23 g/mol
Exact Mass338.10
IUPAC Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2.2ClH/c12-10-15-8-7(9(18)16-10)14-11(13)17(8)5-6-3-1-2-4-19-6;;/h6,11,14H,1-5,13H2,(H3,12,15,16,18);2*1H
InChIKeyMVMAVMYTRMCTSJ-UHFFFAOYSA-N
XLogP0.24
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride?
The IUPAC name of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride (CID 174302989) is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride.
What is the SMILES notation for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride?
The canonical SMILES for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride is Cl.Cl.Nc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1.
What is the InChIKey of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride?
The InChIKey is MVMAVMYTRMCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2.2ClH/c12-10-15-8-7(9(18)16-10)14-11(13)17(8)5-6-3-1-2-4-19-6;;/h6,11,14H,1-5,13H2,(H3,12,15,16,18);2*1H.
What are the key properties of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride?
2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride has a molecular weight of 339.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride is sourced from PubChem (CID 174302989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).