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

C11H18N6O2 — CID 174294446

IUPAC2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2/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)
InChIKeyKJEQRZQYKRCPEX-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.60
Rot. Bonds2

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

2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one (PubChem CID 174294446) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
PubChem CID174294446
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NC(N)N2CC1CCCCO1
InChIInChI=1S/C11H18N6O2/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)
InChIKeyKJEQRZQYKRCPEX-UHFFFAOYSA-N
XLogP-0.60
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.60
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?
The IUPAC name of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one (CID 174294446) is 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one is 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?
The InChIKey is KJEQRZQYKRCPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/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).
What are the key properties of 2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one?
2,8-diamino-9-(oxan-2-ylmethyl)-7,8-dihydro-1H-purin-6-one has a molecular weight of 266.30 g/mol, XLogP of -0.60, 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 is sourced from PubChem (CID 174294446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).