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

C11H19ClN6O2 — CID 174294445

IUPAC2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride
SMILESCl.Nc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2.ClH/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);1H
InChIKeyNHYAKLVJEKXNLB-UHFFFAOYSA-N
MW302.77 g/mol
LogP-0.18
Rot. Bonds2

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

2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride (PubChem CID 174294445) has the molecular formula C11H19ClN6O2 and a molecular weight of 302.77 g/mol. Its IUPAC name is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride
PubChem CID174294445
Molecular FormulaC11H19ClN6O2
Molecular Weight302.77 g/mol
Exact Mass302.13
IUPAC Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride
SMILESCl.Nc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2.ClH/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);1H
InChIKeyNHYAKLVJEKXNLB-UHFFFAOYSA-N
XLogP-0.18
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,8-diamino-9-(1,4-dioxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride
CID 136475199
2-amino-9-(5-ethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 136601483
2-amino-9-(6-ethyl-4-methylmorpholin-2-yl)-7,8-dihydro-1H-purin-6-one
CID 167063297
2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
CID 174294446
2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;dihydrochloride
CID 174302989
2,8-diamino-9-(1,4-dioxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
CID 136475200
5-amino-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136975034
5-amino-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 137009301

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride?
The IUPAC name of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride (CID 174294445) is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride.
What is the SMILES notation for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride?
The canonical SMILES for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride is 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;hydrochloride?
The InChIKey is NHYAKLVJEKXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2.ClH/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);1H.
What are the key properties of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride?
2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one;hydrochloride has a molecular weight of 302.77 g/mol, XLogP of -0.18, 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;hydrochloride is sourced from PubChem (CID 174294445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).