1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

C18H18N4O8S2 — CID 87646835

IUPAC1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@@H](CO)C=C2SSC2=C[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C18H18N4O8S2/c23-7-9-5-11(15(29-9)21-3-1-13(25)19-17(21)27)31-32-12-6-10(8-24)30-16(12)22-4-2-14(26)20-18(22)28/h1-6,9-10,15-16,23-24H,7-8H2,(H,19,25,27)(H,20,26,28)/t9-,10-,15+,16+/m1/s1
InChIKeyBGVZDPXFLPVIFW-DEQYAXRXSA-N
MW482.50 g/mol
LogP-0.98
Rot. Bonds7

About 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (PubChem CID 87646835) has the molecular formula C18H18N4O8S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
PubChem CID87646835
Molecular FormulaC18H18N4O8S2
Molecular Weight482.50 g/mol
Exact Mass482.06
IUPAC Name1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@@H](CO)C=C2SSC2=C[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C18H18N4O8S2/c23-7-9-5-11(15(29-9)21-3-1-13(25)19-17(21)27)31-32-12-6-10(8-24)30-16(12)22-4-2-14(26)20-18(22)28/h1-6,9-10,15-16,23-24H,7-8H2,(H,19,25,27)(H,20,26,28)/t9-,10-,15+,16+/m1/s1
InChIKeyBGVZDPXFLPVIFW-DEQYAXRXSA-N
XLogP-0.98
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2S,5S)-3-(disulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173492521
1-[3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 14578322
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 727958
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 10354357
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[(2R,3Z,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10038116
1-[(2R,5S)-5-(hydroxymethyl)-4-prop-2-enyl-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 16728565

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (CID 87646835) is 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2O[C@@H](CO)C=C2SSC2=C[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The InChIKey is BGVZDPXFLPVIFW-DEQYAXRXSA-N. The full InChI is InChI=1S/C18H18N4O8S2/c23-7-9-5-11(15(29-9)21-3-1-13(25)19-17(21)27)31-32-12-6-10(8-24)30-16(12)22-4-2-14(26)20-18(22)28/h1-6,9-10,15-16,23-24H,7-8H2,(H,19,25,27)(H,20,26,28)/t9-,10-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione has a molecular weight of 482.50 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87646835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).