[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate

C22H23ClN5O13P — CID 91300447

IUPAC[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)(N=[N+]=[N-])[C@H]1OC(=O)OC
InChIInChI=1S/C22H23ClN5O13P/c1-34-20(31)38-16-17(39-21(32)35-2)22(26-27-24,40-18(16)28-8-6-15(29)25-19(28)30)11-37-42(33)36-9-7-14(41-42)12-4-3-5-13(23)10-12/h3-6,8,10,14,16-18H,7,9,11H2,1-2H3,(H,25,29,30)/t14-,16+,17-,18+,22+,42+/m0/s1
InChIKeyPKHXXWQBVXWREZ-KUGDEOCASA-N
MW631.88 g/mol
LogP3.33
Rot. Bonds8

About [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate

[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate (PubChem CID 91300447) has the molecular formula C22H23ClN5O13P and a molecular weight of 631.88 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate
PubChem CID91300447
Molecular FormulaC22H23ClN5O13P
Molecular Weight631.88 g/mol
Exact Mass631.07
IUPAC Name[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)(N=[N+]=[N-])[C@H]1OC(=O)OC
InChIInChI=1S/C22H23ClN5O13P/c1-34-20(31)38-16-17(39-21(32)35-2)22(26-27-24,40-18(16)28-8-6-15(29)25-19(28)30)11-37-42(33)36-9-7-14(41-42)12-4-3-5-13(23)10-12/h3-6,8,10,14,16-18H,7,9,11H2,1-2H3,(H,25,29,30)/t14-,16+,17-,18+,22+,42+/m0/s1
InChIKeyPKHXXWQBVXWREZ-KUGDEOCASA-N
XLogP3.33
TPSA228.67 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate?
The IUPAC name of [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate (CID 91300447) is [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate?
The canonical SMILES for [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate is COC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)(N=[N+]=[N-])[C@H]1OC(=O)OC.
What is the InChIKey of [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate?
The InChIKey is PKHXXWQBVXWREZ-KUGDEOCASA-N. The full InChI is InChI=1S/C22H23ClN5O13P/c1-34-20(31)38-16-17(39-21(32)35-2)22(26-27-24,40-18(16)28-8-6-15(29)25-19(28)30)11-37-42(33)36-9-7-14(41-42)12-4-3-5-13(23)10-12/h3-6,8,10,14,16-18H,7,9,11H2,1-2H3,(H,25,29,30)/t14-,16+,17-,18+,22+,42+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate?
[(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate has a molecular weight of 631.88 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-azido-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxycarbonyloxyoxolan-3-yl] methyl carbonate is sourced from PubChem (CID 91300447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).