5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione

C10H15N3O5 — CID 90176422

IUPAC5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-10(18)6(12-5(3-14)7(10)15)4-2-11-9(17)13-8(4)16/h2,5-7,12,14-15,18H,3H2,1H3,(H2,11,13,16,17)/t5-,6+,7-,10+/m1/s1
InChIKeyXXZRBSTXNGJCGR-LGVNZDMBSA-N
MW257.25 g/mol
LogP-2.82
Rot. Bonds2

About 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione

5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 90176422) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID90176422
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-10(18)6(12-5(3-14)7(10)15)4-2-11-9(17)13-8(4)16/h2,5-7,12,14-15,18H,3H2,1H3,(H2,11,13,16,17)/t5-,6+,7-,10+/m1/s1
InChIKeyXXZRBSTXNGJCGR-LGVNZDMBSA-N
XLogP-2.82
TPSA138.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (CID 90176422) is 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is C[C@@]1(O)[C@H](O)[C@@H](CO)N[C@H]1c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is XXZRBSTXNGJCGR-LGVNZDMBSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-10(18)6(12-5(3-14)7(10)15)4-2-11-9(17)13-8(4)16/h2,5-7,12,14-15,18H,3H2,1H3,(H2,11,13,16,17)/t5-,6+,7-,10+/m1/s1.
What are the key properties of 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 257.25 g/mol, XLogP of -2.82, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90176422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).