1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H26N5O9PS2 — CID 42639730

About 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 42639730) has the molecular formula C19H26N5O9PS2 and a molecular weight of 563.55 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 42639730
• Molecular Formula: C19H26N5O9PS2
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.09
• IUPAC Name: 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CSP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N5O9PS2/c1-9-6-24(19(29)22-17(9)27)15-4-10(26)13(32-15)8-36-34(30,35)33-11-5-16(31-12(11)7-25)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,35)(H2,20,21,28)(H,22,27,29)/t10-,11-,12+,13+,15+,16+,34?/m0/s1
• InChIKey: OOPDSTRKLOMZCF-CUXFKARXSA-N
• XLogP: -1.05
• TPSA: 204.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 42639730) is 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CSP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is OOPDSTRKLOMZCF-CUXFKARXSA-N. The full InChI is InChI=1S/C19H26N5O9PS2/c1-9-6-24(19(29)22-17(9)27)15-4-10(26)13(32-15)8-36-34(30,35)33-11-5-16(31-12(11)7-25)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,35)(H2,20,21,28)(H,22,27,29)/t10-,11-,12+,13+,15+,16+,34?/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 563.55 g/mol, XLogP of -1.05, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]sulfanylmethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 42639730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).