5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C10H13IN4O5S — CID 143451090

IUPAC5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCI1[C@H](O)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13IN4O5S/c1-11-5(17)3(2-16)20-8(11)15-6-4(21-10(15)19)7(18)14-9(12)13-6/h3,5,8,16-17H,2H2,1H3,(H3,12,13,14,18)/t3-,5-,8-/m1/s1
InChIKeyNFRSXCYTNVYGTM-TWOGKDBTSA-N
MW428.21 g/mol
LogP-0.97
Rot. Bonds2

About 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 143451090) has the molecular formula C10H13IN4O5S and a molecular weight of 428.21 g/mol. Its IUPAC name is 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID143451090
Molecular FormulaC10H13IN4O5S
Molecular Weight428.21 g/mol
Exact Mass427.97
IUPAC Name5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESCI1[C@H](O)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13IN4O5S/c1-11-5(17)3(2-16)20-8(11)15-6-4(21-10(15)19)7(18)14-9(12)13-6/h3,5,8,16-17H,2H2,1H3,(H3,12,13,14,18)/t3-,5-,8-/m1/s1
InChIKeyNFRSXCYTNVYGTM-TWOGKDBTSA-N
XLogP-0.97
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 143451090) is 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is CI1[C@H](O)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is NFRSXCYTNVYGTM-TWOGKDBTSA-N. The full InChI is InChI=1S/C10H13IN4O5S/c1-11-5(17)3(2-16)20-8(11)15-6-4(21-10(15)19)7(18)14-9(12)13-6/h3,5,8,16-17H,2H2,1H3,(H3,12,13,14,18)/t3-,5-,8-/m1/s1.
What are the key properties of 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 428.21 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1-methyl-1λ3,3-iodoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 143451090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).