[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C26H33ClN5O8P — CID 59169589

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](COP2(=O)OCC[C@H](c3cccc(Cl)c3)O2)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O
InChIInChI=1S/C26H33ClN5O8P/c1-14(2)20(28)24(33)39-21-19(12-37-41(35)36-10-8-18(40-41)15-5-4-6-16(27)11-15)38-25(26(21,3)34)32-9-7-17-22(29)30-13-31-23(17)32/h4-7,9,11,13-14,18-21,25,34H,8,10,12,28H2,1-3H3,(H2,29,30,31)/t18-,19-,20+,21-,25-,26-,41?/m1/s1
InChIKeyBNQFCEUTTOGNTC-XRZOYLELSA-N
MW610.00 g/mol
LogP3.51
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 59169589) has the molecular formula C26H33ClN5O8P and a molecular weight of 610.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID59169589
Molecular FormulaC26H33ClN5O8P
Molecular Weight610.00 g/mol
Exact Mass609.18
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](COP2(=O)OCC[C@H](c3cccc(Cl)c3)O2)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O
InChIInChI=1S/C26H33ClN5O8P/c1-14(2)20(28)24(33)39-21-19(12-37-41(35)36-10-8-18(40-41)15-5-4-6-16(27)11-15)38-25(26(21,3)34)32-9-7-17-22(29)30-13-31-23(17)32/h4-7,9,11,13-14,18-21,25,34H,8,10,12,28H2,1-3H3,(H2,29,30,31)/t18-,19-,20+,21-,25-,26-,41?/m1/s1
InChIKeyBNQFCEUTTOGNTC-XRZOYLELSA-N
XLogP3.51
TPSA183.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.00
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 59169589) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](COP2(=O)OCC[C@H](c3cccc(Cl)c3)O2)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is BNQFCEUTTOGNTC-XRZOYLELSA-N. The full InChI is InChI=1S/C26H33ClN5O8P/c1-14(2)20(28)24(33)39-21-19(12-37-41(35)36-10-8-18(40-41)15-5-4-6-16(27)11-15)38-25(26(21,3)34)32-9-7-17-22(29)30-13-31-23(17)32/h4-7,9,11,13-14,18-21,25,34H,8,10,12,28H2,1-3H3,(H2,29,30,31)/t18-,19-,20+,21-,25-,26-,41?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 610.00 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 59169589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).