[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid

C27H37N4O9PS — CID 87775815

IUPAC[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid
SMILESCC(C)(C)OC(=O)C(OP(=O)(O)COCCC(CO)n1cnc2c(C3=CC(=S)CC=C3)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37N4O9PS/c1-26(2,3)38-24(33)22(25(34)39-27(4,5)6)40-41(35,36)16-37-11-10-18(13-32)31-15-30-21-20(28-14-29-23(21)31)17-8-7-9-19(42)12-17/h7-8,12,14-15,18,22,32H,9-11,13,16H2,1-6H3,(H,35,36)
InChIKeyYBRODWYNKOAUDL-UHFFFAOYSA-N
MW624.65 g/mol
LogP3.69
Rot. Bonds12

About [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid

[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid (PubChem CID 87775815) has the molecular formula C27H37N4O9PS and a molecular weight of 624.65 g/mol. Its IUPAC name is [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid.

Molecular Properties

Compound Name[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid
PubChem CID87775815
Molecular FormulaC27H37N4O9PS
Molecular Weight624.65 g/mol
Exact Mass624.20
IUPAC Name[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid
SMILESCC(C)(C)OC(=O)C(OP(=O)(O)COCCC(CO)n1cnc2c(C3=CC(=S)CC=C3)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37N4O9PS/c1-26(2,3)38-24(33)22(25(34)39-27(4,5)6)40-41(35,36)16-37-11-10-18(13-32)31-15-30-21-20(28-14-29-23(21)31)17-8-7-9-19(42)12-17/h7-8,12,14-15,18,22,32H,9-11,13,16H2,1-6H3,(H,35,36)
InChIKeyYBRODWYNKOAUDL-UHFFFAOYSA-N
XLogP3.69
TPSA172.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid?
The IUPAC name of [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid (CID 87775815) is [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid.
What is the SMILES notation for [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid?
The canonical SMILES for [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid is CC(C)(C)OC(=O)C(OP(=O)(O)COCCC(CO)n1cnc2c(C3=CC(=S)CC=C3)ncnc21)C(=O)OC(C)(C)C.
What is the InChIKey of [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid?
The InChIKey is YBRODWYNKOAUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N4O9PS/c1-26(2,3)38-24(33)22(25(34)39-27(4,5)6)40-41(35,36)16-37-11-10-18(13-32)31-15-30-21-20(28-14-29-23(21)31)17-8-7-9-19(42)12-17/h7-8,12,14-15,18,22,32H,9-11,13,16H2,1-6H3,(H,35,36).
What are the key properties of [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid?
[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid has a molecular weight of 624.65 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid is sourced from PubChem (CID 87775815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).