5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C10H14N4O6S — CID 136593940

IUPAC5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2CO[C@H](CO)[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C10H14N4O6S/c11-9-12-7-6(8(18)13-9)21-10(19)14(7)3-20-5(2-16)4(17)1-15/h4-5,15-17H,1-3H2,(H3,11,12,13,18)/t4-,5+/m0/s1
InChIKeyYMXUDCBRUMPGCE-CRCLSJGQSA-N
MW318.31 g/mol
LogP-2.58
Rot. Bonds6

About 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 136593940) has the molecular formula C10H14N4O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID136593940
Molecular FormulaC10H14N4O6S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC Name5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2CO[C@H](CO)[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C10H14N4O6S/c11-9-12-7-6(8(18)13-9)21-10(19)14(7)3-20-5(2-16)4(17)1-15/h4-5,15-17H,1-3H2,(H3,11,12,13,18)/t4-,5+/m0/s1
InChIKeyYMXUDCBRUMPGCE-CRCLSJGQSA-N
XLogP-2.58
TPSA163.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 136593940) is 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is Nc1nc2c(sc(=O)n2CO[C@H](CO)[C@@H](O)CO)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is YMXUDCBRUMPGCE-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H14N4O6S/c11-9-12-7-6(8(18)13-9)21-10(19)14(7)3-20-5(2-16)4(17)1-15/h4-5,15-17H,1-3H2,(H3,11,12,13,18)/t4-,5+/m0/s1.
What are the key properties of 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 318.31 g/mol, XLogP of -2.58, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 136593940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).