4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one

C8H12IN3O4 — CID 136866840

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1I
InChIInChI=1S/C8H12IN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyMSTJTDZTNCOKDA-UHFFFAOYSA-N
MW341.11 g/mol
LogP-1.50
Rot. Bonds5

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136866840) has the molecular formula C8H12IN3O4 and a molecular weight of 341.11 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136866840
Molecular FormulaC8H12IN3O4
Molecular Weight341.11 g/mol
Exact Mass340.99
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1I
InChIInChI=1S/C8H12IN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyMSTJTDZTNCOKDA-UHFFFAOYSA-N
XLogP-1.50
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866835
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866839
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870610
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-(2-hydroxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956024
4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956711
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956928
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957038
5-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136957040

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136866840) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC(CO)(CO)CO)c1I.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MSTJTDZTNCOKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 341.11 g/mol, XLogP of -1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).