1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione

C12H15N3O8S — CID 137325087

IUPAC1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC(CO)C3(OS(=O)(=O)C=C3N)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O8S/c1-5-2-15(11(19)14-9(5)18)10-8(17)12(7(3-16)22-10)6(13)4-24(20,21)23-12/h2,4,7-8,10,16-17H,3,13H2,1H3,(H,14,18,19)/t7?,8-,10+,12?/m0/s1
InChIKeyLFLRCVNDBZSHNA-QCAPBZRYSA-N
MW361.33 g/mol
LogP-3.01
Rot. Bonds2

About 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione

1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 137325087) has the molecular formula C12H15N3O8S and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
PubChem CID137325087
Molecular FormulaC12H15N3O8S
Molecular Weight361.33 g/mol
Exact Mass361.06
IUPAC Name1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC(CO)C3(OS(=O)(=O)C=C3N)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O8S/c1-5-2-15(11(19)14-9(5)18)10-8(17)12(7(3-16)22-10)6(13)4-24(20,21)23-12/h2,4,7-8,10,16-17H,3,13H2,1H3,(H,14,18,19)/t7?,8-,10+,12?/m0/s1
InChIKeyLFLRCVNDBZSHNA-QCAPBZRYSA-N
XLogP-3.01
TPSA173.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(5S,6R,8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione
CID 10322612
1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137324797
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3-iodo-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 10941029
1-[(6R,8R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137326433
1-[(8R,9R)-4-amino-9-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137325784
[(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate
CID 137325605
1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134348918
1-[(2R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 147254506
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11303462
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (CID 137325087) is 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC(CO)C3(OS(=O)(=O)C=C3N)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LFLRCVNDBZSHNA-QCAPBZRYSA-N. The full InChI is InChI=1S/C12H15N3O8S/c1-5-2-15(11(19)14-9(5)18)10-8(17)12(7(3-16)22-10)6(13)4-24(20,21)23-12/h2,4,7-8,10,16-17H,3,13H2,1H3,(H,14,18,19)/t7?,8-,10+,12?/m0/s1.
What are the key properties of 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 361.33 g/mol, XLogP of -3.01, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 137325087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).