[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C20H32ClFN3O13P — CID 126723687

IUPAC[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCO[C@](CCl)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C20H32ClFN3O13P/c1-12(2)37-18(28)32-10-35-39(30,36-11-33-19(29)38-13(3)4)34-9-20(8-21,31-5)15(26)16(22)25-7-6-14(23)24-17(25)27/h6-7,12-13,15-16,26H,8-11H2,1-5H3,(H2,23,24,27)/t15-,16-,20+/m0/s1
InChIKeyCKELAQNKOZQIBZ-TWOQFEAHSA-N
MW607.91 g/mol
LogP2.47
Rot. Bonds16

About [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 126723687) has the molecular formula C20H32ClFN3O13P and a molecular weight of 607.91 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID126723687
Molecular FormulaC20H32ClFN3O13P
Molecular Weight607.91 g/mol
Exact Mass607.13
IUPAC Name[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCO[C@](CCl)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C20H32ClFN3O13P/c1-12(2)37-18(28)32-10-35-39(30,36-11-33-19(29)38-13(3)4)34-9-20(8-21,31-5)15(26)16(22)25-7-6-14(23)24-17(25)27/h6-7,12-13,15-16,26H,8-11H2,1-5H3,(H2,23,24,27)/t15-,16-,20+/m0/s1
InChIKeyCKELAQNKOZQIBZ-TWOQFEAHSA-N
XLogP2.47
TPSA206.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.91
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one
CID 155070127
[(2S,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-1,3-dihydroxy-2-methoxybutan-2-yl] hypofluorite
CID 134366143
[(2S,3R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-4-fluoro-3-methoxybutan-2-yl] 2-aminoacetate
CID 144828973
[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-2-methoxy-3-propanoyloxybutyl] propanoate
CID 126723771
[[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-2-methoxypentoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane
CID 144766958
[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 138526681
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 134267338
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 123557433
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143527398
2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate
CID 177191498
4-amino-1-(1-methoxy-2-methylsulfanylethyl)pyrimidin-2-one
CID 91162664
methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 70914763

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 126723687) is [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CO[C@](CCl)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O.
What is the InChIKey of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is CKELAQNKOZQIBZ-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H32ClFN3O13P/c1-12(2)37-18(28)32-10-35-39(30,36-11-33-19(29)38-13(3)4)34-9-20(8-21,31-5)15(26)16(22)25-7-6-14(23)24-17(25)27/h6-7,12-13,15-16,26H,8-11H2,1-5H3,(H2,23,24,27)/t15-,16-,20+/m0/s1.
What are the key properties of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 607.91 g/mol, XLogP of 2.47, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 126723687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).