4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate

C33H46N3O8PSSi — CID 10032690

IUPAC4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
SMILESCCOP(=O)(OCC)C(=O)OCCCCNc1ccn([C@H]2CS[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C33H46N3O8PSSi/c1-6-41-45(39,42-7-2)32(38)40-23-15-14-21-34-28-20-22-36(31(37)35-28)29-25-46-30(44-29)24-43-47(33(3,4)5,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-20,22,29-30H,6-7,14-15,21,23-25H2,1-5H3,(H,34,35,37)/t29-,30+/m1/s1
InChIKeyDKFPRPSXRKJBRA-IHLOFXLRSA-N
MW703.87 g/mol
LogP6.00
Rot. Bonds17

About 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate

4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate (PubChem CID 10032690) has the molecular formula C33H46N3O8PSSi and a molecular weight of 703.87 g/mol. Its IUPAC name is 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate.

Molecular Properties

Compound Name4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
PubChem CID10032690
Molecular FormulaC33H46N3O8PSSi
Molecular Weight703.87 g/mol
Exact Mass703.25
IUPAC Name4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
SMILESCCOP(=O)(OCC)C(=O)OCCCCNc1ccn([C@H]2CS[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C33H46N3O8PSSi/c1-6-41-45(39,42-7-2)32(38)40-23-15-14-21-34-28-20-22-36(31(37)35-28)29-25-46-30(44-29)24-43-47(33(3,4)5,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-20,22,29-30H,6-7,14-15,21,23-25H2,1-5H3,(H,34,35,37)/t29-,30+/m1/s1
InChIKeyDKFPRPSXRKJBRA-IHLOFXLRSA-N
XLogP6.00
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate?
The IUPAC name of 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate (CID 10032690) is 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate.
What is the SMILES notation for 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate?
The canonical SMILES for 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate is CCOP(=O)(OCC)C(=O)OCCCCNc1ccn([C@H]2CS[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1.
What is the InChIKey of 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate?
The InChIKey is DKFPRPSXRKJBRA-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H46N3O8PSSi/c1-6-41-45(39,42-7-2)32(38)40-23-15-14-21-34-28-20-22-36(31(37)35-28)29-25-46-30(44-29)24-43-47(33(3,4)5,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-20,22,29-30H,6-7,14-15,21,23-25H2,1-5H3,(H,34,35,37)/t29-,30+/m1/s1.
What are the key properties of 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate?
4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate has a molecular weight of 703.87 g/mol, XLogP of 6.00, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate is sourced from PubChem (CID 10032690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).