4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one

C8H12N4O5 — CID 460485

IUPAC4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESC1=NC(=NC(=O)N1[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N
InChIInChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4+,5-,6-/m0/s1
InChIKeyNMUSYJAQQFHJEW-FSIIMWSLSA-N
MW244.20 g/mol
LogP-2.20
Rot. Bonds2

About 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one

4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one (PubChem CID 460485) has the molecular formula C8H12N4O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one
PubChem CID460485
Molecular FormulaC8H12N4O5
Molecular Weight244.20 g/mol
Exact Mass244.08
IUPAC Name4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESC1=NC(=NC(=O)N1[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N
InChIInChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4+,5-,6-/m0/s1
InChIKeyNMUSYJAQQFHJEW-FSIIMWSLSA-N
XLogP-2.20
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one with MolForge

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Related Compounds

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CID 9444
5-Aza-2'-deoxycytidine
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Fazarabine
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4-Amino-1-pentofuranosyl-1,3,5-triazin-2(1H)-one
CID 1805
1-(2-Deoxy-a-D-ribofuranosyl)-5-azacytosine
CID 16886
5,6-Dihydro-5-azacytidine hydrochloride
CID 151716
Dihydro-5-azacytidine
CID 99681
NSC 26480 (5,6-dihydro-5-azacytidine)
CID 5351280
Kp-1212
CID 9859433
Dhac
CID 319859
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one
CID 66944285
Azacytidine-5
CID 23760137

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one (CID 460485) is 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one is C1=NC(=NC(=O)N1[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)N.
What is the InChIKey of 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one?
The InChIKey is NMUSYJAQQFHJEW-FSIIMWSLSA-N. The full InChI is InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4+,5-,6-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one has a molecular weight of 244.20 g/mol, XLogP of -2.20, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 460485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).