[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate

C23H29ClN4O6 — CID 71542782

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@](O)(C#CCl)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C23H29ClN4O6/c1-13(2)9-17(29)32-11-16-19(34-18(30)10-14(3)4)23(31,6-7-24)22(33-16)28-8-5-15-20(25)26-12-27-21(15)28/h5,8,12-14,16,19,22,31H,9-11H2,1-4H3,(H2,25,26,27)/t16-,19-,22-,23-/m1/s1
InChIKeyMVYZQWNVCMLUHQ-BGACZQCLSA-N
MW492.96 g/mol
LogP2.39
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 71542782) has the molecular formula C23H29ClN4O6 and a molecular weight of 492.96 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate
PubChem CID71542782
Molecular FormulaC23H29ClN4O6
Molecular Weight492.96 g/mol
Exact Mass492.18
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@](O)(C#CCl)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C23H29ClN4O6/c1-13(2)9-17(29)32-11-16-19(34-18(30)10-14(3)4)23(31,6-7-24)22(33-16)28-8-5-15-20(25)26-12-27-21(15)28/h5,8,12-14,16,19,22,31H,9-11H2,1-4H3,(H2,25,26,27)/t16-,19-,22-,23-/m1/s1
InChIKeyMVYZQWNVCMLUHQ-BGACZQCLSA-N
XLogP2.39
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 75060514
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate
CID 10173067
[(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 71542615
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 89101634
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal
CID 87785870
7-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 90349714

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate (CID 71542782) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@](O)(C#CCl)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate?
The InChIKey is MVYZQWNVCMLUHQ-BGACZQCLSA-N. The full InChI is InChI=1S/C23H29ClN4O6/c1-13(2)9-17(29)32-11-16-19(34-18(30)10-14(3)4)23(31,6-7-24)22(33-16)28-8-5-15-20(25)26-12-27-21(15)28/h5,8,12-14,16,19,22,31H,9-11H2,1-4H3,(H2,25,26,27)/t16-,19-,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 492.96 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 71542782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).