bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C29H43ClN3O10P — CID 123720245

IUPACbis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
SMILESCC(C)CCOC(=O)CC(NP(=O)(OCC1OC(N2C=CC(=O)NC2)C(Cl)C1O)Oc1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C29H43ClN3O10P/c1-19(2)11-14-39-25(35)16-22(29(37)40-15-12-20(3)4)32-44(38,43-21-8-6-5-7-9-21)41-17-23-27(36)26(30)28(42-23)33-13-10-24(34)31-18-33/h5-10,13,19-20,22-23,26-28,36H,11-12,14-18H2,1-4H3,(H,31,34)(H,32,38)
InChIKeyYEIPTJFWRPZYHU-UHFFFAOYSA-N
MW660.10 g/mol
LogP3.31
Rot. Bonds17

About bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 123720245) has the molecular formula C29H43ClN3O10P and a molecular weight of 660.10 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
PubChem CID123720245
Molecular FormulaC29H43ClN3O10P
Molecular Weight660.10 g/mol
Exact Mass659.24
IUPAC Namebis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
SMILESCC(C)CCOC(=O)CC(NP(=O)(OCC1OC(N2C=CC(=O)NC2)C(Cl)C1O)Oc1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C29H43ClN3O10P/c1-19(2)11-14-39-25(35)16-22(29(37)40-15-12-20(3)4)32-44(38,43-21-8-6-5-7-9-21)41-17-23-27(36)26(30)28(42-23)33-13-10-24(34)31-18-33/h5-10,13,19-20,22-23,26-28,36H,11-12,14-18H2,1-4H3,(H,31,34)(H,32,38)
InChIKeyYEIPTJFWRPZYHU-UHFFFAOYSA-N
XLogP3.31
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.10
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 126493383
bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 132579083
4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 163527065
bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 144946361
ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126647627
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428079
1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 127028825
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170125737
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
CID 126676003
ethyl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate
CID 126675954
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122384731
2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165068935

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?
The IUPAC name of bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 123720245) is bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(C)CCOC(=O)CC(NP(=O)(OCC1OC(N2C=CC(=O)NC2)C(Cl)C1O)Oc1ccccc1)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?
The InChIKey is YEIPTJFWRPZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN3O10P/c1-19(2)11-14-39-25(35)16-22(29(37)40-15-12-20(3)4)32-44(38,43-21-8-6-5-7-9-21)41-17-23-27(36)26(30)28(42-23)33-13-10-24(34)31-18-33/h5-10,13,19-20,22-23,26-28,36H,11-12,14-18H2,1-4H3,(H,31,34)(H,32,38).
What are the key properties of bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?
bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 660.10 g/mol, XLogP of 3.31, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 123720245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).