1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione

C9H12IN3O4 — CID 140976474

IUPAC1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@](I)(n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H12IN3O4/c10-9(3-5(14)6(4-11)17-9)13-2-1-7(15)12-8(13)16/h1-2,5-6,14H,3-4,11H2,(H,12,15,16)/t5-,6+,9-/m0/s1
InChIKeyPCRAGVBPUUGAQH-MYINAIGISA-N
MW353.12 g/mol
LogP-1.31
Rot. Bonds2

About 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 140976474) has the molecular formula C9H12IN3O4 and a molecular weight of 353.12 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID140976474
Molecular FormulaC9H12IN3O4
Molecular Weight353.12 g/mol
Exact Mass352.99
IUPAC Name1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@](I)(n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H12IN3O4/c10-9(3-5(14)6(4-11)17-9)13-2-1-7(15)12-8(13)16/h1-2,5-6,14H,3-4,11H2,(H,12,15,16)/t5-,6+,9-/m0/s1
InChIKeyPCRAGVBPUUGAQH-MYINAIGISA-N
XLogP-1.31
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
1-[(2S,4S,5R)-2-amino-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 66967692
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenylsulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 67735428
1-[(2R,3R,4S,5R)-2-[(E)-2-bromoethenyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87294407
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione (CID 140976474) is 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@](I)(n2ccc(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PCRAGVBPUUGAQH-MYINAIGISA-N. The full InChI is InChI=1S/C9H12IN3O4/c10-9(3-5(14)6(4-11)17-9)13-2-1-7(15)12-8(13)16/h1-2,5-6,14H,3-4,11H2,(H,12,15,16)/t5-,6+,9-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 353.12 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140976474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).