[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C31H32N2O9P+ — CID 11017497

IUPAC[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N2O9P/c1-20-18-33(30(35)32-29(20)34)28-17-26(42-43(36)37)27(41-28)19-40-31(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,36,37)/p+1/t26-,27+,28+/m0/s1
InChIKeyPYXIZSBJHPMHNG-UPRLRBBYSA-O
MW607.58 g/mol
LogP4.19
Rot. Bonds11

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 11017497) has the molecular formula C31H32N2O9P+ and a molecular weight of 607.58 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID11017497
Molecular FormulaC31H32N2O9P+
Molecular Weight607.58 g/mol
Exact Mass607.18
IUPAC Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N2O9P/c1-20-18-33(30(35)32-29(20)34)28-17-26(42-43(36)37)27(41-28)19-40-31(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,36,37)/p+1/t26-,27+,28+/m0/s1
InChIKeyPYXIZSBJHPMHNG-UPRLRBBYSA-O
XLogP4.19
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 11017497) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is PYXIZSBJHPMHNG-UPRLRBBYSA-O. The full InChI is InChI=1S/C31H31N2O9P/c1-20-18-33(30(35)32-29(20)34)28-17-26(42-43(36)37)27(41-28)19-40-31(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,36,37)/p+1/t26-,27+,28+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 607.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 11017497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).