1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C19H31N3O10S — CID 10577112

About 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10577112) has the molecular formula C19H31N3O10S and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10577112
• Molecular Formula: C19H31N3O10S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.17
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@@H]2O[C@H](CSC[C@H](O)[C@@H](O)CN3C[C@H](CO)[C@H](O)[C@H](O)C3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C19H31N3O10S/c23-6-9-3-21(5-11(25)15(9)28)4-10(24)12(26)7-33-8-13-16(29)17(30)18(32-13)22-2-1-14(27)20-19(22)31/h1-2,9-13,15-18,23-26,28-30H,3-8H2,(H,20,27,31)/t9-,10+,11-,12+,13-,15+,16-,17-,18-/m1/s1
• InChIKey: VWHZLYQRUYVFSS-BYOLPWJMSA-N
• XLogP: -4.74
• TPSA: 208.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 10577112) is 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CSC[C@H](O)[C@@H](O)CN3C[C@H](CO)[C@H](O)[C@H](O)C3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is VWHZLYQRUYVFSS-BYOLPWJMSA-N. The full InChI is InChI=1S/C19H31N3O10S/c23-6-9-3-21(5-11(25)15(9)28)4-10(24)12(26)7-33-8-13-16(29)17(30)18(32-13)22-2-1-14(27)20-19(22)31/h1-2,9-13,15-18,23-26,28-30H,3-8H2,(H,20,27,31)/t9-,10+,11-,12+,13-,15+,16-,17-,18-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 493.54 g/mol, XLogP of -4.74, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10577112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).