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

C9H13N3O5 — CID 101048018

IUPAC5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H13N3O5/c13-2-4-6(14)7(15)5(11-4)3-1-10-9(17)12-8(3)16/h1,4-7,11,13-15H,2H2,(H2,10,12,16,17)/t4-,5?,6-,7+/m1/s1
InChIKeyCSVBVUGPPJCMNR-ZUMNNYEFSA-N
MW243.22 g/mol
LogP-3.21
Rot. Bonds2

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

5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 101048018) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID101048018
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H13N3O5/c13-2-4-6(14)7(15)5(11-4)3-1-10-9(17)12-8(3)16/h1,4-7,11,13-15H,2H2,(H2,10,12,16,17)/t4-,5?,6-,7+/m1/s1
InChIKeyCSVBVUGPPJCMNR-ZUMNNYEFSA-N
XLogP-3.21
TPSA138.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.22
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (CID 101048018) is 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C2N[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is CSVBVUGPPJCMNR-ZUMNNYEFSA-N. The full InChI is InChI=1S/C9H13N3O5/c13-2-4-6(14)7(15)5(11-4)3-1-10-9(17)12-8(3)16/h1,4-7,11,13-15H,2H2,(H2,10,12,16,17)/t4-,5?,6-,7+/m1/s1.
What are the key properties of 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 243.22 g/mol, XLogP of -3.21, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 101048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).