Dhac

C8H14N4O5 — CID 319859

IUPAC6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESC1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N
InChIInChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)
InChIKeyLJIRBXZDQGQUOO-UHFFFAOYSA-N
MW246.22 g/mol
LogP-3.00
Rot. Bonds2

About Dhac

Dhac (PubChem CID 319859) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.

Molecular Properties

Compound NameDhac
PubChem CID319859
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESC1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N
InChIInChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)
InChIKeyLJIRBXZDQGQUOO-UHFFFAOYSA-N
XLogP-3.00
TPSA141.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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5,6-Dihydro-5-azacytidine hydrochloride
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Dihydro-5-azacytidine
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NSC 26480 (5,6-dihydro-5-azacytidine)
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Kp-1212
CID 9859433
4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one
CID 460485
Azacytidine-5
CID 23760137
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Frequently Asked Questions

What is the IUPAC name of Dhac?
The IUPAC name of Dhac (CID 319859) is 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.
What is the SMILES notation for Dhac?
The canonical SMILES for Dhac is C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N.
What is the InChIKey of Dhac?
The InChIKey is LJIRBXZDQGQUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16).
What are the key properties of Dhac?
Dhac has a molecular weight of 246.22 g/mol, XLogP of -3.00, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dhac is sourced from PubChem (CID 319859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).