2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one

C10H12IN5O4 — CID 101357904

IUPAC2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2c(I)cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
InChIInChI=1S/C10H12IN5O4/c11-6-2-15(7-1-4(18)5(3-17)20-7)9-13-8(12)14-10(19)16(6)9/h2,4-5,7,17-18H,1,3H2,(H2,12,14,19)/t4-,5+,7+/m1/s1
InChIKeySKTDUGFBCLMNHW-ZDLURKLDSA-N
MW393.14 g/mol
LogP-1.28
Rot. Bonds2

About 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one

2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 101357904) has the molecular formula C10H12IN5O4 and a molecular weight of 393.14 g/mol. Its IUPAC name is 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID101357904
Molecular FormulaC10H12IN5O4
Molecular Weight393.14 g/mol
Exact Mass392.99
IUPAC Name2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2c(I)cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
InChIInChI=1S/C10H12IN5O4/c11-6-2-15(7-1-4(18)5(3-17)20-7)9-13-8(12)14-10(19)16(6)9/h2,4-5,7,17-18H,1,3H2,(H2,12,14,19)/t4-,5+,7+/m1/s1
InChIKeySKTDUGFBCLMNHW-ZDLURKLDSA-N
XLogP-1.28
TPSA127.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-6-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 71181768
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 159747826
2-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
CID 11107495
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one (CID 101357904) is 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one is Nc1nc(=O)n2c(I)cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1.
What is the InChIKey of 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is SKTDUGFBCLMNHW-ZDLURKLDSA-N. The full InChI is InChI=1S/C10H12IN5O4/c11-6-2-15(7-1-4(18)5(3-17)20-7)9-13-8(12)14-10(19)16(6)9/h2,4-5,7,17-18H,1,3H2,(H2,12,14,19)/t4-,5+,7+/m1/s1.
What are the key properties of 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one?
2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 393.14 g/mol, XLogP of -1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodoimidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 101357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).